Material:

Nb2Co4P3

ID:

MMD-1793

Explore database:

Compounds with the same formula: Nb2Co4P3 (1 entry found)
Compounds with the same elements: Nb-Co-P (4 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Nb2Co4P3

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

11.9182

b (Å)

11.9182

c (Å)

3.6072

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

443.737

Density (g/cm3)

7.701

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-784.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Nb2Co4P3

1 entry found

Compounds with the same elements: Nb-Co-P

4 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-P system

No entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.16 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.19 T (= 151.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 3g 0.823945 0.000000 0.500000 0.06 . .
2 Nb 3g 0.000000 0.823945 0.500000 0.06 . .
3 Nb 3g 0.176055 0.176055 0.500000 0.06 . .
4 Nb 2c 0.333333 0.666667 0.000000 0.14 . .
5 Nb 2c 0.666667 0.333333 0.000000 0.14 . .
6 Nb 3f 0.447704 0.000000 0.000000 0.03 . .
7 Nb 3f 0.000000 0.447704 0.000000 0.03 . .
8 Nb 3f 0.552296 0.552296 0.000000 0.03 . .
9 Co 3g 0.275781 0.000000 0.500000 0.47 . .
10 Co 3g 0.000000 0.275781 0.500000 0.47 . .
11 Co 3g 0.724219 0.724219 0.500000 0.47 . .
12 Co 6j 0.629409 0.808049 0.000000 0.45 . .
13 Co 6j 0.191951 0.821360 0.000000 0.45 . .
14 Co 6j 0.178640 0.370591 0.000000 0.45 . .
15 Co 6j 0.370591 0.178640 0.000000 0.45 . .
16 Co 6j 0.808049 0.629409 0.000000 0.45 . .
17 Co 6j 0.821360 0.191951 0.000000 0.45 . .
18 Co 6k 0.516885 0.870903 0.500000 0.41 . .
19 Co 6k 0.129097 0.645982 0.500000 0.41 . .
20 Co 6k 0.354018 0.483115 0.500000 0.41 . .
21 Co 6k 0.483115 0.354018 0.500000 0.41 . .
22 Co 6k 0.870903 0.516885 0.500000 0.41 . .
23 Co 6k 0.645982 0.129097 0.500000 0.41 . .
24 Co 1a 0.000000 0.000000 0.000000 0.02 . .
25 P 3f 0.175849 0.000000 0.000000 -0.01 . .
26 P 3f 0.000000 0.175849 0.000000 -0.01 . .
27 P 3f 0.824151 0.824151 0.000000 -0.01 . .
28 P 6k 0.516076 0.687887 0.500000 0.00 . .
29 P 6k 0.312113 0.828189 0.500000 0.00 . .
30 P 6k 0.171811 0.483924 0.500000 0.00 . .
31 P 6k 0.483924 0.171811 0.500000 0.00 . .
32 P 6k 0.687887 0.516076 0.500000 0.00 . .
33 P 6k 0.828189 0.312113 0.500000 0.00 . .
34 P 3f 0.650275 0.000000 0.000000 -0.00 . .
35 P 3f 0.000000 0.650275 0.000000 -0.00 . .
36 P 3f 0.349725 0.349725 0.000000 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Nb 3g 2 Nb 3g 3.63 .
1 Nb 3g 3 Nb 3g 3.63 .
1 Nb 3g 4 Nb 2c 5.48 .
1 Nb 3g 5 Nb 2c 5.48 .
1 Nb 3g 6 Nb 3f 4.83 .
1 Nb 3g 7 Nb 3f 4.99 .
1 Nb 3g 8 Nb 3f 4.99 .
1 Nb 3g 9 Co 3g 5.39 .
1 Nb 3g 10 Co 3g 2.88 .
1 Nb 3g 11 Co 3g 2.88 .
1 Nb 3g 12 Co 6j 2.93 .
1 Nb 3g 13 Co 6j 6.03 .
1 Nb 3g 14 Co 6j 4.69 .
1 Nb 3g 15 Co 6j 6.03 .
1 Nb 3g 16 Co 6j 4.69 .
1 Nb 3g 17 Co 6j 2.93 .
1 Nb 3g 18 Co 6k 3.18 .
1 Nb 3g 19 Co 6k 6.67 .
1 Nb 3g 20 Co 6k 5.90 .
1 Nb 3g 21 Co 6k 6.67 .
1 Nb 3g 22 Co 6k 5.90 .
1 Nb 3g 23 Co 6k 3.18 .
1 Nb 3g 24 Co 1a 2.77 .
1 Nb 3g 25 P 3f 4.57 .
1 Nb 3g 26 P 3f 2.77 .
1 Nb 3g 27 P 3f 2.77 .
1 Nb 3g 28 P 6k 3.69 .
1 Nb 3g 29 P 6k 5.38 .
1 Nb 3g 30 P 6k 5.15 .
1 Nb 3g 31 P 6k 5.38 .
1 Nb 3g 32 P 6k 5.15 .
1 Nb 3g 33 P 6k 3.69 .
1 Nb 3g 34 P 3f 2.75 .
1 Nb 3g 35 P 3f 5.81 .
1 Nb 3g 36 P 3f 5.81 .
2 Nb 3g 3 Nb 3g 3.63 .
2 Nb 3g 4 Nb 2c 5.48 .
2 Nb 3g 5 Nb 2c 5.48 .
2 Nb 3g 6 Nb 3f 4.99 .
2 Nb 3g 7 Nb 3f 4.83 .
2 Nb 3g 8 Nb 3f 4.99 .
2 Nb 3g 9 Co 3g 2.88 .
2 Nb 3g 10 Co 3g 5.39 .
2 Nb 3g 11 Co 3g 2.88 .
2 Nb 3g 12 Co 6j 4.69 .
2 Nb 3g 13 Co 6j 2.93 .
2 Nb 3g 14 Co 6j 6.03 .
2 Nb 3g 15 Co 6j 4.69 .
2 Nb 3g 16 Co 6j 2.93 .
2 Nb 3g 17 Co 6j 6.03 .
2 Nb 3g 18 Co 6k 5.90 .
2 Nb 3g 19 Co 6k 3.18 .
2 Nb 3g 20 Co 6k 6.67 .
2 Nb 3g 21 Co 6k 5.90 .
2 Nb 3g 22 Co 6k 3.18 .
2 Nb 3g 23 Co 6k 6.67 .
2 Nb 3g 24 Co 1a 2.77 .
2 Nb 3g 25 P 3f 2.77 .
2 Nb 3g 26 P 3f 4.57 .
2 Nb 3g 27 P 3f 2.77 .
2 Nb 3g 28 P 6k 5.15 .
2 Nb 3g 29 P 6k 3.69 .
2 Nb 3g 30 P 6k 5.38 .
2 Nb 3g 31 P 6k 5.15 .
2 Nb 3g 32 P 6k 3.69 .
2 Nb 3g 33 P 6k 5.38 .
2 Nb 3g 34 P 3f 5.81 .
2 Nb 3g 35 P 3f 2.75 .
2 Nb 3g 36 P 3f 5.81 .
3 Nb 3g 4 Nb 2c 5.48 .
3 Nb 3g 5 Nb 2c 5.48 .
3 Nb 3g 6 Nb 3f 4.99 .
3 Nb 3g 7 Nb 3f 4.99 .
3 Nb 3g 8 Nb 3f 4.83 .
3 Nb 3g 9 Co 3g 2.88 .
3 Nb 3g 10 Co 3g 2.88 .
3 Nb 3g 11 Co 3g 5.39 .
3 Nb 3g 12 Co 6j 6.03 .
3 Nb 3g 13 Co 6j 4.69 .
3 Nb 3g 14 Co 6j 2.93 .
3 Nb 3g 15 Co 6j 2.93 .
3 Nb 3g 16 Co 6j 6.03 .
3 Nb 3g 17 Co 6j 4.69 .
3 Nb 3g 18 Co 6k 6.67 .
3 Nb 3g 19 Co 6k 5.90 .
3 Nb 3g 20 Co 6k 3.18 .
3 Nb 3g 21 Co 6k 3.18 .
3 Nb 3g 22 Co 6k 6.67 .
3 Nb 3g 23 Co 6k 5.90 .
3 Nb 3g 24 Co 1a 2.77 .
3 Nb 3g 25 P 3f 2.77 .
3 Nb 3g 26 P 3f 2.77 .
3 Nb 3g 27 P 3f 4.57 .
3 Nb 3g 28 P 6k 5.38 .
3 Nb 3g 29 P 6k 5.15 .
3 Nb 3g 30 P 6k 3.69 .
3 Nb 3g 31 P 6k 3.69 .
3 Nb 3g 32 P 6k 5.38 .
3 Nb 3g 33 P 6k 5.15 .
3 Nb 3g 34 P 3f 5.81 .
3 Nb 3g 35 P 3f 5.81 .
3 Nb 3g 36 P 3f 2.75 .
4 Nb 2c 5 Nb 2c 6.88 .
4 Nb 2c 6 Nb 3f 3.50 .
4 Nb 2c 7 Nb 3f 3.50 .
4 Nb 2c 8 Nb 3f 3.50 .
4 Nb 2c 9 Co 3g 4.71 .
4 Nb 2c 10 Co 3g 4.71 .
4 Nb 2c 11 Co 3g 4.71 .
4 Nb 2c 12 Co 6j 3.06 .
4 Nb 2c 13 Co 6j 3.06 .
4 Nb 2c 14 Co 6j 3.06 .
4 Nb 2c 15 Co 6j 5.89 .
4 Nb 2c 16 Co 6j 5.89 .
4 Nb 2c 17 Co 6j 5.89 .
4 Nb 2c 18 Co 6k 2.94 .
4 Nb 2c 19 Co 6k 2.94 .
4 Nb 2c 20 Co 6k 2.94 .
4 Nb 2c 21 Co 6k 5.19 .
4 Nb 2c 22 Co 6k 5.19 .
4 Nb 2c 23 Co 6k 5.19 .
4 Nb 2c 24 Co 1a 6.88 .
4 Nb 2c 25 P 3f 5.17 .
4 Nb 2c 26 P 3f 5.17 .
4 Nb 2c 27 P 3f 5.17 .
4 Nb 2c 28 P 6k 2.74 .
4 Nb 2c 29 P 6k 2.74 .
4 Nb 2c 30 P 6k 2.74 .
4 Nb 2c 31 P 6k 5.65 .
4 Nb 2c 32 P 6k 5.65 .
4 Nb 2c 33 P 6k 5.65 .
4 Nb 2c 34 P 3f 3.88 .
4 Nb 2c 35 P 3f 3.88 .
4 Nb 2c 36 P 3f 3.88 .
5 Nb 2c 6 Nb 3f 3.50 .
5 Nb 2c 7 Nb 3f 3.50 .
5 Nb 2c 8 Nb 3f 3.50 .
5 Nb 2c 9 Co 3g 4.71 .
5 Nb 2c 10 Co 3g 4.71 .
5 Nb 2c 11 Co 3g 4.71 .
5 Nb 2c 12 Co 6j 5.89 .
5 Nb 2c 13 Co 6j 5.89 .
5 Nb 2c 14 Co 6j 5.89 .
5 Nb 2c 15 Co 6j 3.06 .
5 Nb 2c 16 Co 6j 3.06 .
5 Nb 2c 17 Co 6j 3.06 .
5 Nb 2c 18 Co 6k 5.19 .
5 Nb 2c 19 Co 6k 5.19 .
5 Nb 2c 20 Co 6k 5.19 .
5 Nb 2c 21 Co 6k 2.94 .
5 Nb 2c 22 Co 6k 2.94 .
5 Nb 2c 23 Co 6k 2.94 .
5 Nb 2c 24 Co 1a 6.88 .
5 Nb 2c 25 P 3f 5.17 .
5 Nb 2c 26 P 3f 5.17 .
5 Nb 2c 27 P 3f 5.17 .
5 Nb 2c 28 P 6k 5.65 .
5 Nb 2c 29 P 6k 5.65 .
5 Nb 2c 30 P 6k 5.65 .
5 Nb 2c 31 P 6k 2.74 .
5 Nb 2c 32 P 6k 2.74 .
5 Nb 2c 33 P 6k 2.74 .
5 Nb 2c 34 P 3f 3.88 .
5 Nb 2c 35 P 3f 3.88 .
5 Nb 2c 36 P 3f 3.88 .
6 Nb 3f 7 Nb 3f 6.06 .
6 Nb 3f 8 Nb 3f 6.06 .
6 Nb 3f 9 Co 3g 2.73 .
6 Nb 3f 10 Co 3g 5.98 .
6 Nb 3f 11 Co 3g 5.98 .
6 Nb 3f 12 Co 6j 3.86 .
6 Nb 3f 13 Co 6j 2.71 .
6 Nb 3f 14 Co 6j 6.52 .
6 Nb 3f 15 Co 6j 2.71 .
6 Nb 3f 16 Co 6j 6.52 .
6 Nb 3f 17 Co 6j 3.86 .
6 Nb 3f 18 Co 6k 2.75 .
6 Nb 3f 19 Co 6k 4.41 .
6 Nb 3f 20 Co 6k 5.96 .
6 Nb 3f 21 Co 6k 4.41 .
6 Nb 3f 22 Co 6k 5.96 .
6 Nb 3f 23 Co 6k 2.75 .
6 Nb 3f 24 Co 1a 5.34 .
6 Nb 3f 25 P 3f 3.24 .
6 Nb 3f 26 P 3f 5.82 .
6 Nb 3f 27 P 3f 5.82 .
6 Nb 3f 28 P 6k 4.56 .
6 Nb 3f 29 P 6k 2.60 .
6 Nb 3f 30 P 6k 5.63 .
6 Nb 3f 31 P 6k 2.60 .
6 Nb 3f 32 P 6k 5.63 .
6 Nb 3f 33 P 6k 4.56 .
6 Nb 3f 34 P 3f 2.41 .
6 Nb 3f 35 P 3f 4.86 .
6 Nb 3f 36 P 3f 4.86 .
7 Nb 3f 8 Nb 3f 6.06 .
7 Nb 3f 9 Co 3g 5.98 .
7 Nb 3f 10 Co 3g 2.73 .
7 Nb 3f 11 Co 3g 5.98 .
7 Nb 3f 12 Co 6j 6.52 .
7 Nb 3f 13 Co 6j 3.86 .
7 Nb 3f 14 Co 6j 2.71 .
7 Nb 3f 15 Co 6j 6.52 .
7 Nb 3f 16 Co 6j 3.86 .
7 Nb 3f 17 Co 6j 2.71 .
7 Nb 3f 18 Co 6k 5.96 .
7 Nb 3f 19 Co 6k 2.75 .
7 Nb 3f 20 Co 6k 4.41 .
7 Nb 3f 21 Co 6k 5.96 .
7 Nb 3f 22 Co 6k 2.75 .
7 Nb 3f 23 Co 6k 4.41 .
7 Nb 3f 24 Co 1a 5.34 .
7 Nb 3f 25 P 3f 5.82 .
7 Nb 3f 26 P 3f 3.24 .
7 Nb 3f 27 P 3f 5.82 .
7 Nb 3f 28 P 6k 5.63 .
7 Nb 3f 29 P 6k 4.56 .
7 Nb 3f 30 P 6k 2.60 .
7 Nb 3f 31 P 6k 5.63 .
7 Nb 3f 32 P 6k 4.56 .
7 Nb 3f 33 P 6k 2.60 .
7 Nb 3f 34 P 3f 4.86 .
7 Nb 3f 35 P 3f 2.41 .
7 Nb 3f 36 P 3f 4.86 .
8 Nb 3f 9 Co 3g 5.98 .
8 Nb 3f 10 Co 3g 5.98 .
8 Nb 3f 11 Co 3g 2.73 .
8 Nb 3f 12 Co 6j 2.71 .
8 Nb 3f 13 Co 6j 6.52 .
8 Nb 3f 14 Co 6j 3.86 .
8 Nb 3f 15 Co 6j 3.86 .
8 Nb 3f 16 Co 6j 2.71 .
8 Nb 3f 17 Co 6j 6.52 .
8 Nb 3f 18 Co 6k 4.41 .
8 Nb 3f 19 Co 6k 5.96 .
8 Nb 3f 20 Co 6k 2.75 .
8 Nb 3f 21 Co 6k 2.75 .
8 Nb 3f 22 Co 6k 4.41 .
8 Nb 3f 23 Co 6k 5.96 .
8 Nb 3f 24 Co 1a 5.34 .
8 Nb 3f 25 P 3f 5.82 .
8 Nb 3f 26 P 3f 5.82 .
8 Nb 3f 27 P 3f 3.24 .
8 Nb 3f 28 P 6k 2.60 .
8 Nb 3f 29 P 6k 5.63 .
8 Nb 3f 30 P 6k 4.56 .
8 Nb 3f 31 P 6k 4.56 .
8 Nb 3f 32 P 6k 2.60 .
8 Nb 3f 33 P 6k 5.63 .
8 Nb 3f 34 P 3f 4.86 .
8 Nb 3f 35 P 3f 4.86 .
8 Nb 3f 36 P 3f 2.41 .
9 Co 3g 10 Co 3g 5.69 .
9 Co 3g 11 Co 3g 5.69 .
9 Co 3g 12 Co 6j 5.99 .
9 Co 3g 13 Co 6j 2.58 .
9 Co 3g 14 Co 6j 5.41 .
9 Co 3g 15 Co 6j 2.58 .
9 Co 3g 16 Co 6j 5.41 .
9 Co 3g 17 Co 6j 5.99 .
9 Co 3g 18 Co 6k 3.88 .
9 Co 3g 19 Co 6k 3.67 .
9 Co 3g 20 Co 6k 5.35 .
9 Co 3g 21 Co 6k 3.67 .
9 Co 3g 22 Co 6k 5.35 .
9 Co 3g 23 Co 6k 3.88 .
9 Co 3g 24 Co 1a 3.75 .
9 Co 3g 25 P 3f 2.16 .
9 Co 3g 26 P 3f 5.03 .
9 Co 3g 27 P 3f 5.03 .
9 Co 3g 28 P 6k 5.72 .
9 Co 3g 29 P 6k 2.30 .
9 Co 3g 30 P 6k 5.63 .
9 Co 3g 31 P 6k 2.30 .
9 Co 3g 32 P 6k 5.63 .
9 Co 3g 33 P 6k 5.72 .
9 Co 3g 34 P 3f 4.81 .
9 Co 3g 35 P 3f 4.21 .
9 Co 3g 36 P 3f 4.21 .
10 Co 3g 11 Co 3g 5.69 .
10 Co 3g 12 Co 6j 5.41 .
10 Co 3g 13 Co 6j 5.99 .
10 Co 3g 14 Co 6j 2.58 .
10 Co 3g 15 Co 6j 5.41 .
10 Co 3g 16 Co 6j 5.99 .
10 Co 3g 17 Co 6j 2.58 .
10 Co 3g 18 Co 6k 5.35 .
10 Co 3g 19 Co 6k 3.88 .
10 Co 3g 20 Co 6k 3.67 .
10 Co 3g 21 Co 6k 5.35 .
10 Co 3g 22 Co 6k 3.88 .
10 Co 3g 23 Co 6k 3.67 .
10 Co 3g 24 Co 1a 3.75 .
10 Co 3g 25 P 3f 5.03 .
10 Co 3g 26 P 3f 2.16 .
10 Co 3g 27 P 3f 5.03 .
10 Co 3g 28 P 6k 5.63 .
10 Co 3g 29 P 6k 5.72 .
10 Co 3g 30 P 6k 2.30 .
10 Co 3g 31 P 6k 5.63 .
10 Co 3g 32 P 6k 5.72 .
10 Co 3g 33 P 6k 2.30 .
10 Co 3g 34 P 3f 4.21 .
10 Co 3g 35 P 3f 4.81 .
10 Co 3g 36 P 3f 4.21 .
11 Co 3g 12 Co 6j 2.58 .
11 Co 3g 13 Co 6j 5.41 .
11 Co 3g 14 Co 6j 5.99 .
11 Co 3g 15 Co 6j 5.99 .
11 Co 3g 16 Co 6j 2.58 .
11 Co 3g 17 Co 6j 5.41 .
11 Co 3g 18 Co 6k 3.67 .
11 Co 3g 19 Co 6k 5.35 .
11 Co 3g 20 Co 6k 3.88 .
11 Co 3g 21 Co 6k 3.88 .
11 Co 3g 22 Co 6k 3.67 .
11 Co 3g 23 Co 6k 5.35 .
11 Co 3g 24 Co 1a 3.75 .
11 Co 3g 25 P 3f 5.03 .
11 Co 3g 26 P 3f 5.03 .
11 Co 3g 27 P 3f 2.16 .
11 Co 3g 28 P 6k 2.30 .
11 Co 3g 29 P 6k 5.63 .
11 Co 3g 30 P 6k 5.72 .
11 Co 3g 31 P 6k 5.72 .
11 Co 3g 32 P 6k 2.30 .
11 Co 3g 33 P 6k 5.63 .
11 Co 3g 34 P 3f 4.21 .
11 Co 3g 35 P 3f 4.21 .
11 Co 3g 36 P 3f 4.81 .
12 Co 6j 13 Co 6j 5.29 .
12 Co 6j 14 Co 6j 5.29 .
12 Co 6j 15 Co 6j 6.53 .
12 Co 6j 16 Co 6j 3.69 .
12 Co 6j 17 Co 6j 3.96 .
12 Co 6j 18 Co 6k 2.57 .
12 Co 6j 19 Co 6k 5.57 .
12 Co 6j 20 Co 6k 4.04 .
12 Co 6j 21 Co 6k 5.11 .
12 Co 6j 22 Co 6k 5.79 .
12 Co 6j 23 Co 6k 4.14 .
12 Co 6j 24 Co 1a 3.83 .
12 Co 6j 25 P 3f 5.72 .
12 Co 6j 26 P 3f 4.40 .
12 Co 6j 27 P 3f 2.23 .
12 Co 6j 28 P 6k 2.28 .
12 Co 6j 29 P 6k 4.30 .
12 Co 6j 30 P 6k 5.18 .
12 Co 6j 31 P 6k 5.71 .
12 Co 6j 32 P 6k 4.27 .
12 Co 6j 33 P 6k 5.54 .
12 Co 6j 34 P 3f 2.17 .
12 Co 6j 35 P 3f 5.60 .
12 Co 6j 36 P 3f 4.77 .
13 Co 6j 14 Co 6j 5.29 .
13 Co 6j 15 Co 6j 3.69 .
13 Co 6j 16 Co 6j 3.96 .
13 Co 6j 17 Co 6j 6.53 .
13 Co 6j 18 Co 6k 4.04 .
13 Co 6j 19 Co 6k 2.57 .
13 Co 6j 20 Co 6k 5.57 .
13 Co 6j 21 Co 6k 5.79 .
13 Co 6j 22 Co 6k 4.14 .
13 Co 6j 23 Co 6k 5.11 .
13 Co 6j 24 Co 1a 3.83 .
13 Co 6j 25 P 3f 2.23 .
13 Co 6j 26 P 3f 5.72 .
13 Co 6j 27 P 3f 4.40 .
13 Co 6j 28 P 6k 5.18 .
13 Co 6j 29 P 6k 2.28 .
13 Co 6j 30 P 6k 4.30 .
13 Co 6j 31 P 6k 4.27 .
13 Co 6j 32 P 6k 5.54 .
13 Co 6j 33 P 6k 5.71 .
13 Co 6j 34 P 3f 4.77 .
13 Co 6j 35 P 3f 2.17 .
13 Co 6j 36 P 3f 5.60 .
14 Co 6j 15 Co 6j 3.96 .
14 Co 6j 16 Co 6j 6.53 .
14 Co 6j 17 Co 6j 3.69 .
14 Co 6j 18 Co 6k 5.57 .
14 Co 6j 19 Co 6k 4.04 .
14 Co 6j 20 Co 6k 2.57 .
14 Co 6j 21 Co 6k 4.14 .
14 Co 6j 22 Co 6k 5.11 .
14 Co 6j 23 Co 6k 5.79 .
14 Co 6j 24 Co 1a 3.83 .
14 Co 6j 25 P 3f 4.40 .
14 Co 6j 26 P 3f 2.23 .
14 Co 6j 27 P 3f 5.72 .
14 Co 6j 28 P 6k 4.30 .
14 Co 6j 29 P 6k 5.18 .
14 Co 6j 30 P 6k 2.28 .
14 Co 6j 31 P 6k 5.54 .
14 Co 6j 32 P 6k 5.71 .
14 Co 6j 33 P 6k 4.27 .
14 Co 6j 34 P 3f 5.60 .
14 Co 6j 35 P 3f 4.77 .
14 Co 6j 36 P 3f 2.17 .
15 Co 6j 16 Co 6j 5.29 .
15 Co 6j 17 Co 6j 5.29 .
15 Co 6j 18 Co 6k 5.11 .
15 Co 6j 19 Co 6k 5.79 .
15 Co 6j 20 Co 6k 4.14 .
15 Co 6j 21 Co 6k 2.57 .
15 Co 6j 22 Co 6k 5.57 .
15 Co 6j 23 Co 6k 4.04 .
15 Co 6j 24 Co 1a 3.83 .
15 Co 6j 25 P 3f 2.23 .
15 Co 6j 26 P 3f 4.40 .
15 Co 6j 27 P 3f 5.72 .
15 Co 6j 28 P 6k 5.71 .
15 Co 6j 29 P 6k 4.27 .
15 Co 6j 30 P 6k 5.54 .
15 Co 6j 31 P 6k 2.28 .
15 Co 6j 32 P 6k 4.30 .
15 Co 6j 33 P 6k 5.18 .
15 Co 6j 34 P 3f 4.77 .
15 Co 6j 35 P 3f 5.60 .
15 Co 6j 36 P 3f 2.17 .
16 Co 6j 17 Co 6j 5.29 .
16 Co 6j 18 Co 6k 5.79 .
16 Co 6j 19 Co 6k 4.14 .
16 Co 6j 20 Co 6k 5.11 .
16 Co 6j 21 Co 6k 4.04 .
16 Co 6j 22 Co 6k 2.57 .
16 Co 6j 23 Co 6k 5.57 .
16 Co 6j 24 Co 1a 3.83 .
16 Co 6j 25 P 3f 4.40 .
16 Co 6j 26 P 3f 5.72 .
16 Co 6j 27 P 3f 2.23 .
16 Co 6j 28 P 6k 4.27 .
16 Co 6j 29 P 6k 5.54 .
16 Co 6j 30 P 6k 5.71 .
16 Co 6j 31 P 6k 5.18 .
16 Co 6j 32 P 6k 2.28 .
16 Co 6j 33 P 6k 4.30 .
16 Co 6j 34 P 3f 5.60 .
16 Co 6j 35 P 3f 2.17 .
16 Co 6j 36 P 3f 4.77 .
17 Co 6j 18 Co 6k 4.14 .
17 Co 6j 19 Co 6k 5.11 .
17 Co 6j 20 Co 6k 5.79 .
17 Co 6j 21 Co 6k 5.57 .
17 Co 6j 22 Co 6k 4.04 .
17 Co 6j 23 Co 6k 2.57 .
17 Co 6j 24 Co 1a 3.83 .
17 Co 6j 25 P 3f 5.72 .
17 Co 6j 26 P 3f 2.23 .
17 Co 6j 27 P 3f 4.40 .
17 Co 6j 28 P 6k 5.54 .
17 Co 6j 29 P 6k 5.71 .
17 Co 6j 30 P 6k 4.27 .
17 Co 6j 31 P 6k 4.30 .
17 Co 6j 32 P 6k 5.18 .
17 Co 6j 33 P 6k 2.28 .
17 Co 6j 34 P 3f 2.17 .
17 Co 6j 35 P 3f 4.77 .
17 Co 6j 36 P 3f 5.60 .
18 Co 6k 19 Co 6k 4.02 .
18 Co 6k 20 Co 6k 4.02 .
18 Co 6k 21 Co 6k 5.97 .
18 Co 6k 22 Co 6k 6.68 .
18 Co 6k 23 Co 6k 2.66 .
18 Co 6k 24 Co 1a 5.47 .
18 Co 6k 25 P 3f 5.33 .
18 Co 6k 26 P 3f 5.36 .
18 Co 6k 27 P 3f 4.36 .
18 Co 6k 28 P 6k 2.18 .
18 Co 6k 29 P 6k 2.23 .
18 Co 6k 30 P 6k 4.38 .
18 Co 6k 31 P 6k 3.80 .
18 Co 6k 32 P 6k 5.54 .
18 Co 6k 33 P 6k 4.68 .
18 Co 6k 34 P 3f 2.39 .
18 Co 6k 35 P 3f 5.65 .
18 Co 6k 36 P 3f 5.78 .
19 Co 6k 20 Co 6k 4.02 .
19 Co 6k 21 Co 6k 6.68 .
19 Co 6k 22 Co 6k 2.66 .
19 Co 6k 23 Co 6k 5.97 .
19 Co 6k 24 Co 1a 5.47 .
19 Co 6k 25 P 3f 4.36 .
19 Co 6k 26 P 3f 5.33 .
19 Co 6k 27 P 3f 5.36 .
19 Co 6k 28 P 6k 4.38 .
19 Co 6k 29 P 6k 2.18 .
19 Co 6k 30 P 6k 2.23 .
19 Co 6k 31 P 6k 5.54 .
19 Co 6k 32 P 6k 4.68 .
19 Co 6k 33 P 6k 3.80 .
19 Co 6k 34 P 3f 5.78 .
19 Co 6k 35 P 3f 2.39 .
19 Co 6k 36 P 3f 5.65 .
20 Co 6k 21 Co 6k 2.66 .
20 Co 6k 22 Co 6k 5.97 .
20 Co 6k 23 Co 6k 6.68 .
20 Co 6k 24 Co 1a 5.47 .
20 Co 6k 25 P 3f 5.36 .
20 Co 6k 26 P 3f 4.36 .
20 Co 6k 27 P 3f 5.33 .
20 Co 6k 28 P 6k 2.23 .
20 Co 6k 29 P 6k 4.38 .
20 Co 6k 30 P 6k 2.18 .
20 Co 6k 31 P 6k 4.68 .
20 Co 6k 32 P 6k 3.80 .
20 Co 6k 33 P 6k 5.54 .
20 Co 6k 34 P 3f 5.65 .
20 Co 6k 35 P 3f 5.78 .
20 Co 6k 36 P 3f 2.39 .
21 Co 6k 22 Co 6k 4.02 .
21 Co 6k 23 Co 6k 4.02 .
21 Co 6k 24 Co 1a 5.47 .
21 Co 6k 25 P 3f 4.36 .
21 Co 6k 26 P 3f 5.36 .
21 Co 6k 27 P 3f 5.33 .
21 Co 6k 28 P 6k 3.80 .
21 Co 6k 29 P 6k 5.54 .
21 Co 6k 30 P 6k 4.68 .
21 Co 6k 31 P 6k 2.18 .
21 Co 6k 32 P 6k 2.23 .
21 Co 6k 33 P 6k 4.38 .
21 Co 6k 34 P 3f 5.78 .
21 Co 6k 35 P 3f 5.65 .
21 Co 6k 36 P 3f 2.39 .
22 Co 6k 23 Co 6k 4.02 .
22 Co 6k 24 Co 1a 5.47 .
22 Co 6k 25 P 3f 5.36 .
22 Co 6k 26 P 3f 5.33 .
22 Co 6k 27 P 3f 4.36 .
22 Co 6k 28 P 6k 5.54 .
22 Co 6k 29 P 6k 4.68 .
22 Co 6k 30 P 6k 3.80 .
22 Co 6k 31 P 6k 4.38 .
22 Co 6k 32 P 6k 2.18 .
22 Co 6k 33 P 6k 2.23 .
22 Co 6k 34 P 3f 5.65 .
22 Co 6k 35 P 3f 2.39 .
22 Co 6k 36 P 3f 5.78 .
23 Co 6k 24 Co 1a 5.47 .
23 Co 6k 25 P 3f 5.33 .
23 Co 6k 26 P 3f 4.36 .
23 Co 6k 27 P 3f 5.36 .
23 Co 6k 28 P 6k 4.68 .
23 Co 6k 29 P 6k 3.80 .
23 Co 6k 30 P 6k 5.54 .
23 Co 6k 31 P 6k 2.23 .
23 Co 6k 32 P 6k 4.38 .
23 Co 6k 33 P 6k 2.18 .
23 Co 6k 34 P 3f 2.39 .
23 Co 6k 35 P 3f 5.78 .
23 Co 6k 36 P 3f 5.65 .
24 Co 1a 25 P 3f 2.10 .
24 Co 1a 26 P 3f 2.10 .
24 Co 1a 27 P 3f 2.10 .
24 Co 1a 28 P 6k 5.38 .
24 Co 1a 29 P 6k 5.38 .
24 Co 1a 30 P 6k 5.38 .
24 Co 1a 31 P 6k 5.38 .
24 Co 1a 32 P 6k 5.38 .
24 Co 1a 33 P 6k 5.38 .
24 Co 1a 34 P 3f 4.17 .
24 Co 1a 35 P 3f 4.17 .
24 Co 1a 36 P 3f 4.17 .
25 P 3f 26 P 3f 3.63 .
25 P 3f 27 P 3f 3.63 .
25 P 3f 28 P 6k 6.97 .
25 P 3f 29 P 6k 3.66 .
25 P 3f 30 P 6k 6.07 .
25 P 3f 31 P 6k 3.66 .
25 P 3f 32 P 6k 6.07 .
25 P 3f 33 P 6k 6.97 .
25 P 3f 34 P 3f 5.65 .
25 P 3f 35 P 3f 3.61 .
25 P 3f 36 P 3f 3.61 .
26 P 3f 27 P 3f 3.63 .
26 P 3f 28 P 6k 6.07 .
26 P 3f 29 P 6k 6.97 .
26 P 3f 30 P 6k 3.66 .
26 P 3f 31 P 6k 6.07 .
26 P 3f 32 P 6k 6.97 .
26 P 3f 33 P 6k 3.66 .
26 P 3f 34 P 3f 3.61 .
26 P 3f 35 P 3f 5.65 .
26 P 3f 36 P 3f 3.61 .
27 P 3f 28 P 6k 3.66 .
27 P 3f 29 P 6k 6.07 .
27 P 3f 30 P 6k 6.97 .
27 P 3f 31 P 6k 6.97 .
27 P 3f 32 P 6k 3.66 .
27 P 3f 33 P 6k 6.07 .
27 P 3f 34 P 3f 3.61 .
27 P 3f 35 P 3f 3.61 .
27 P 3f 36 P 3f 5.65 .
28 P 6k 29 P 6k 3.57 .
28 P 6k 30 P 6k 3.57 .
28 P 6k 31 P 6k 5.97 .
28 P 6k 32 P 6k 3.55 .
28 P 6k 33 P 6k 6.44 .
28 P 6k 34 P 3f 3.70 .
28 P 6k 35 P 3f 6.21 .
28 P 6k 36 P 3f 3.93 .
29 P 6k 30 P 6k 3.57 .
29 P 6k 31 P 6k 3.55 .
29 P 6k 32 P 6k 6.44 .
29 P 6k 33 P 6k 5.97 .
29 P 6k 34 P 3f 3.93 .
29 P 6k 35 P 3f 3.70 .
29 P 6k 36 P 3f 6.21 .
30 P 6k 31 P 6k 6.44 .
30 P 6k 32 P 6k 5.97 .
30 P 6k 33 P 6k 3.55 .
30 P 6k 34 P 3f 6.21 .
30 P 6k 35 P 3f 3.93 .
30 P 6k 36 P 3f 3.70 .
31 P 6k 32 P 6k 3.57 .
31 P 6k 33 P 6k 3.57 .
31 P 6k 34 P 3f 3.93 .
31 P 6k 35 P 3f 6.21 .
31 P 6k 36 P 3f 3.70 .
32 P 6k 33 P 6k 3.57 .
32 P 6k 34 P 3f 6.21 .
32 P 6k 35 P 3f 3.70 .
32 P 6k 36 P 3f 3.93 .
33 P 6k 34 P 3f 3.70 .
33 P 6k 35 P 3f 3.93 .
33 P 6k 36 P 3f 6.21 .
34 P 3f 35 P 3f 6.72 .
34 P 3f 36 P 3f 6.72 .
35 P 3f 36 P 3f 6.72 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1200248
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