Material:

Si6NiMo9

ID:

MMD-3256

Explore database:

Compounds with the same formula: Si6NiMo9 (1 entry found)
Compounds with the same elements: Si-Ni-Mo (3 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

tetragonal

Space group number

121

Hermann-Mauguin

I-42m

Hall

I -4 2

Point group

-42m

Structure data:

Normalized formula

Si6NiMo9

The number of formula units per unit cell

2

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

9.6013

b (Å)

9.6013

c (Å)

4.9311

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

454.572

Density (g/cm3)

7.968

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-385.4 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: Si6NiMo9

1 entry found

Compounds with the same elements: Si-Ni-Mo

3 entries found

Binary compounds in Si-Ni system

11 entries found

Binary compounds in Si-Mo system

No entries found

Binary compounds in Ni-Mo system

3 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Si 8i 0.160546 0.839454 0.771500 0.00 . .
2 Si 8i 0.839454 0.160546 0.771500 0.00 . .
3 Si 8i 0.839454 0.839454 0.228500 0.00 . .
4 Si 8i 0.160546 0.160546 0.228500 0.00 . .
5 Si 8i 0.500000 0.000000 0.500000 0.00 . .
6 Si 8i 0.500000 0.000000 0.000000 0.00 . .
7 Si 8i 0.660546 0.339454 0.271500 0.00 . .
8 Si 8i 0.339454 0.660546 0.271500 0.00 . .
9 Si 4c 0.339454 0.339454 0.728500 0.00 . .
10 Si 4c 0.660546 0.660546 0.728500 0.00 . .
11 Si 4c 0.000000 0.500000 0.000000 0.00 . .
12 Si 4c 0.000000 0.500000 0.500000 0.00 . .
13 Ni 2a 0.000000 0.000000 0.000000 -0.00 . .
14 Ni 2a 0.500000 0.500000 0.500000 -0.00 . .
15 Mo 16j 0.724484 0.922075 0.748555 -0.00 . .
16 Mo 16j 0.275516 0.077925 0.748555 -0.00 . .
17 Mo 16j 0.275516 0.922075 0.251445 -0.00 . .
18 Mo 16j 0.724484 0.077925 0.251445 -0.00 . .
19 Mo 16j 0.077925 0.724484 0.251445 -0.00 . .
20 Mo 16j 0.922075 0.275516 0.251445 -0.00 . .
21 Mo 16j 0.077925 0.275516 0.748555 -0.00 . .
22 Mo 16j 0.922075 0.724484 0.748555 -0.00 . .
23 Mo 16j 0.000000 0.000000 0.500000 -0.00 . .
24 Mo 16j 0.224484 0.422075 0.248555 -0.00 . .
25 Mo 16j 0.775516 0.577925 0.248555 -0.00 . .
26 Mo 16j 0.775516 0.422075 0.751445 -0.00 . .
27 Mo 16j 0.224484 0.577925 0.751445 -0.00 . .
28 Mo 16j 0.577925 0.224484 0.751445 -0.00 . .
29 Mo 16j 0.422075 0.775516 0.751445 -0.00 . .
30 Mo 16j 0.577925 0.775516 0.248555 -0.00 . .
31 Mo 2b 0.422075 0.224484 0.248555 -0.00 . .
32 Mo 2b 0.500000 0.500000 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 Si 8i 2 Si 8i 4.36 .
1 Si 8i 3 Si 8i 3.82 .
1 Si 8i 4 Si 8i 3.82 .
1 Si 8i 5 Si 8i 3.85 .
1 Si 8i 6 Si 8i 3.78 .
1 Si 8i 7 Si 8i 7.22 .
1 Si 8i 8 Si 8i 3.46 .
1 Si 8i 9 Si 4c 5.10 .
1 Si 8i 10 Si 4c 5.10 .
1 Si 8i 11 Si 4c 3.78 .
1 Si 8i 12 Si 4c 3.85 .
1 Si 8i 13 Ni 2a 2.45 .
1 Si 8i 14 Ni 2a 4.80 .
1 Si 8i 15 Mo 16j 4.26 .
1 Si 8i 16 Mo 16j 2.54 .
1 Si 8i 17 Mo 16j 2.73 .
1 Si 8i 18 Mo 16j 5.33 .
1 Si 8i 19 Mo 16j 2.73 .
1 Si 8i 20 Mo 16j 5.33 .
1 Si 8i 21 Mo 16j 4.26 .
1 Si 8i 22 Mo 16j 2.54 .
1 Si 8i 23 Mo 16j 2.56 .
1 Si 8i 24 Mo 16j 4.69 .
1 Si 8i 25 Mo 16j 5.05 .
1 Si 8i 26 Mo 16j 5.45 .
1 Si 8i 27 Mo 16j 2.59 .
1 Si 8i 28 Mo 16j 5.45 .
1 Si 8i 29 Mo 16j 2.59 .
1 Si 8i 30 Mo 16j 4.69 .
1 Si 8i 31 Mo 2b 5.05 .
1 Si 8i 32 Mo 2b 4.74 .
2 Si 8i 3 Si 8i 3.82 .
2 Si 8i 4 Si 8i 3.82 .
2 Si 8i 5 Si 8i 3.85 .
2 Si 8i 6 Si 8i 3.78 .
2 Si 8i 7 Si 8i 3.46 .
2 Si 8i 8 Si 8i 7.22 .
2 Si 8i 9 Si 4c 5.10 .
2 Si 8i 10 Si 4c 5.10 .
2 Si 8i 11 Si 4c 3.78 .
2 Si 8i 12 Si 4c 3.85 .
2 Si 8i 13 Ni 2a 2.45 .
2 Si 8i 14 Ni 2a 4.80 .
2 Si 8i 15 Mo 16j 2.54 .
2 Si 8i 16 Mo 16j 4.26 .
2 Si 8i 17 Mo 16j 5.33 .
2 Si 8i 18 Mo 16j 2.73 .
2 Si 8i 19 Mo 16j 5.33 .
2 Si 8i 20 Mo 16j 2.73 .
2 Si 8i 21 Mo 16j 2.54 .
2 Si 8i 22 Mo 16j 4.26 .
2 Si 8i 23 Mo 16j 2.56 .
2 Si 8i 24 Mo 16j 5.05 .
2 Si 8i 25 Mo 16j 4.69 .
2 Si 8i 26 Mo 16j 2.59 .
2 Si 8i 27 Mo 16j 5.45 .
2 Si 8i 28 Mo 16j 2.59 .
2 Si 8i 29 Mo 16j 5.45 .
2 Si 8i 30 Mo 16j 5.05 .
2 Si 8i 31 Mo 2b 4.69 .
2 Si 8i 32 Mo 2b 4.74 .
3 Si 8i 4 Si 8i 4.36 .
3 Si 8i 5 Si 8i 3.85 .
3 Si 8i 6 Si 8i 3.78 .
3 Si 8i 7 Si 8i 5.10 .
3 Si 8i 8 Si 8i 5.10 .
3 Si 8i 9 Si 4c 7.22 .
3 Si 8i 10 Si 4c 3.46 .
3 Si 8i 11 Si 4c 3.78 .
3 Si 8i 12 Si 4c 3.85 .
3 Si 8i 13 Ni 2a 2.45 .
3 Si 8i 14 Ni 2a 4.80 .
3 Si 8i 15 Mo 16j 2.73 .
3 Si 8i 16 Mo 16j 5.33 .
3 Si 8i 17 Mo 16j 4.26 .
3 Si 8i 18 Mo 16j 2.54 .
3 Si 8i 19 Mo 16j 2.54 .
3 Si 8i 20 Mo 16j 4.26 .
3 Si 8i 21 Mo 16j 5.33 .
3 Si 8i 22 Mo 16j 2.73 .
3 Si 8i 23 Mo 16j 2.56 .
3 Si 8i 24 Mo 16j 5.45 .
3 Si 8i 25 Mo 16j 2.59 .
3 Si 8i 26 Mo 16j 4.69 .
3 Si 8i 27 Mo 16j 5.05 .
3 Si 8i 28 Mo 16j 5.05 .
3 Si 8i 29 Mo 16j 4.69 .
3 Si 8i 30 Mo 16j 2.59 .
3 Si 8i 31 Mo 2b 5.45 .
3 Si 8i 32 Mo 2b 4.74 .
4 Si 8i 5 Si 8i 3.85 .
4 Si 8i 6 Si 8i 3.78 .
4 Si 8i 7 Si 8i 5.10 .
4 Si 8i 8 Si 8i 5.10 .
4 Si 8i 9 Si 4c 3.46 .
4 Si 8i 10 Si 4c 7.22 .
4 Si 8i 11 Si 4c 3.78 .
4 Si 8i 12 Si 4c 3.85 .
4 Si 8i 13 Ni 2a 2.45 .
4 Si 8i 14 Ni 2a 4.80 .
4 Si 8i 15 Mo 16j 5.33 .
4 Si 8i 16 Mo 16j 2.73 .
4 Si 8i 17 Mo 16j 2.54 .
4 Si 8i 18 Mo 16j 4.26 .
4 Si 8i 19 Mo 16j 4.26 .
4 Si 8i 20 Mo 16j 2.54 .
4 Si 8i 21 Mo 16j 2.73 .
4 Si 8i 22 Mo 16j 5.33 .
4 Si 8i 23 Mo 16j 2.56 .
4 Si 8i 24 Mo 16j 2.59 .
4 Si 8i 25 Mo 16j 5.45 .
4 Si 8i 26 Mo 16j 5.05 .
4 Si 8i 27 Mo 16j 4.69 .
4 Si 8i 28 Mo 16j 4.69 .
4 Si 8i 29 Mo 16j 5.05 .
4 Si 8i 30 Mo 16j 5.45 .
4 Si 8i 31 Mo 2b 2.59 .
4 Si 8i 32 Mo 2b 4.74 .
5 Si 8i 6 Si 8i 2.47 .
5 Si 8i 7 Si 8i 3.78 .
5 Si 8i 8 Si 8i 3.78 .
5 Si 8i 9 Si 4c 3.78 .
5 Si 8i 10 Si 4c 3.78 .
5 Si 8i 11 Si 4c 7.22 .
5 Si 8i 12 Si 4c 6.79 .
5 Si 8i 13 Ni 2a 5.40 .
5 Si 8i 14 Ni 2a 4.80 .
5 Si 8i 15 Mo 16j 2.59 .
5 Si 8i 16 Mo 16j 2.59 .
5 Si 8i 17 Mo 16j 2.59 .
5 Si 8i 18 Mo 16j 2.59 .
5 Si 8i 19 Mo 16j 4.99 .
5 Si 8i 20 Mo 16j 4.99 .
5 Si 8i 21 Mo 16j 4.99 .
5 Si 8i 22 Mo 16j 4.99 .
5 Si 8i 23 Mo 16j 4.80 .
5 Si 8i 24 Mo 16j 5.00 .
5 Si 8i 25 Mo 16j 5.00 .
5 Si 8i 26 Mo 16j 5.00 .
5 Si 8i 27 Mo 16j 5.00 .
5 Si 8i 28 Mo 16j 2.60 .
5 Si 8i 29 Mo 16j 2.60 .
5 Si 8i 30 Mo 16j 2.60 .
5 Si 8i 31 Mo 2b 2.60 .
5 Si 8i 32 Mo 2b 5.40 .
6 Si 8i 7 Si 8i 3.85 .
6 Si 8i 8 Si 8i 3.85 .
6 Si 8i 9 Si 4c 3.85 .
6 Si 8i 10 Si 4c 3.85 .
6 Si 8i 11 Si 4c 6.79 .
6 Si 8i 12 Si 4c 7.22 .
6 Si 8i 13 Ni 2a 4.80 .
6 Si 8i 14 Ni 2a 5.40 .
6 Si 8i 15 Mo 16j 2.60 .
6 Si 8i 16 Mo 16j 2.60 .
6 Si 8i 17 Mo 16j 2.60 .
6 Si 8i 18 Mo 16j 2.60 .
6 Si 8i 19 Mo 16j 5.00 .
6 Si 8i 20 Mo 16j 5.00 .
6 Si 8i 21 Mo 16j 5.00 .
6 Si 8i 22 Mo 16j 5.00 .
6 Si 8i 23 Mo 16j 5.40 .
6 Si 8i 24 Mo 16j 4.99 .
6 Si 8i 25 Mo 16j 4.99 .
6 Si 8i 26 Mo 16j 4.99 .
6 Si 8i 27 Mo 16j 4.99 .
6 Si 8i 28 Mo 16j 2.59 .
6 Si 8i 29 Mo 16j 2.59 .
6 Si 8i 30 Mo 16j 2.59 .
6 Si 8i 31 Mo 2b 2.59 .
6 Si 8i 32 Mo 2b 4.80 .
7 Si 8i 8 Si 8i 4.36 .
7 Si 8i 9 Si 4c 3.82 .
7 Si 8i 10 Si 4c 3.82 .
7 Si 8i 11 Si 4c 3.85 .
7 Si 8i 12 Si 4c 3.78 .
7 Si 8i 13 Ni 2a 4.80 .
7 Si 8i 14 Ni 2a 2.45 .
7 Si 8i 15 Mo 16j 4.69 .
7 Si 8i 16 Mo 16j 5.05 .
7 Si 8i 17 Mo 16j 5.45 .
7 Si 8i 18 Mo 16j 2.59 .
7 Si 8i 19 Mo 16j 5.45 .
7 Si 8i 20 Mo 16j 2.59 .
7 Si 8i 21 Mo 16j 4.69 .
7 Si 8i 22 Mo 16j 5.05 .
7 Si 8i 23 Mo 16j 4.74 .
7 Si 8i 24 Mo 16j 4.26 .
7 Si 8i 25 Mo 16j 2.54 .
7 Si 8i 26 Mo 16j 2.73 .
7 Si 8i 27 Mo 16j 5.33 .
7 Si 8i 28 Mo 16j 2.73 .
7 Si 8i 29 Mo 16j 5.33 .
7 Si 8i 30 Mo 16j 4.26 .
7 Si 8i 31 Mo 2b 2.54 .
7 Si 8i 32 Mo 2b 2.56 .
8 Si 8i 9 Si 4c 3.82 .
8 Si 8i 10 Si 4c 3.82 .
8 Si 8i 11 Si 4c 3.85 .
8 Si 8i 12 Si 4c 3.78 .
8 Si 8i 13 Ni 2a 4.80 .
8 Si 8i 14 Ni 2a 2.45 .
8 Si 8i 15 Mo 16j 5.05 .
8 Si 8i 16 Mo 16j 4.69 .
8 Si 8i 17 Mo 16j 2.59 .
8 Si 8i 18 Mo 16j 5.45 .
8 Si 8i 19 Mo 16j 2.59 .
8 Si 8i 20 Mo 16j 5.45 .
8 Si 8i 21 Mo 16j 5.05 .
8 Si 8i 22 Mo 16j 4.69 .
8 Si 8i 23 Mo 16j 4.74 .
8 Si 8i 24 Mo 16j 2.54 .
8 Si 8i 25 Mo 16j 4.26 .
8 Si 8i 26 Mo 16j 5.33 .
8 Si 8i 27 Mo 16j 2.73 .
8 Si 8i 28 Mo 16j 5.33 .
8 Si 8i 29 Mo 16j 2.73 .
8 Si 8i 30 Mo 16j 2.54 .
8 Si 8i 31 Mo 2b 4.26 .
8 Si 8i 32 Mo 2b 2.56 .
9 Si 4c 10 Si 4c 4.36 .
9 Si 4c 11 Si 4c 3.85 .
9 Si 4c 12 Si 4c 3.78 .
9 Si 4c 13 Ni 2a 4.80 .
9 Si 4c 14 Ni 2a 2.45 .
9 Si 4c 15 Mo 16j 5.45 .
9 Si 4c 16 Mo 16j 2.59 .
9 Si 4c 17 Mo 16j 4.69 .
9 Si 4c 18 Mo 16j 5.05 .
9 Si 4c 19 Mo 16j 5.05 .
9 Si 4c 20 Mo 16j 4.69 .
9 Si 4c 21 Mo 16j 2.59 .
9 Si 4c 22 Mo 16j 5.45 .
9 Si 4c 23 Mo 16j 4.74 .
9 Si 4c 24 Mo 16j 2.73 .
9 Si 4c 25 Mo 16j 5.33 .
9 Si 4c 26 Mo 16j 4.26 .
9 Si 4c 27 Mo 16j 2.54 .
9 Si 4c 28 Mo 16j 2.54 .
9 Si 4c 29 Mo 16j 4.26 .
9 Si 4c 30 Mo 16j 5.33 .
9 Si 4c 31 Mo 2b 2.73 .
9 Si 4c 32 Mo 2b 2.56 .
10 Si 4c 11 Si 4c 3.85 .
10 Si 4c 12 Si 4c 3.78 .
10 Si 4c 13 Ni 2a 4.80 .
10 Si 4c 14 Ni 2a 2.45 .
10 Si 4c 15 Mo 16j 2.59 .
10 Si 4c 16 Mo 16j 5.45 .
10 Si 4c 17 Mo 16j 5.05 .
10 Si 4c 18 Mo 16j 4.69 .
10 Si 4c 19 Mo 16j 4.69 .
10 Si 4c 20 Mo 16j 5.05 .
10 Si 4c 21 Mo 16j 5.45 .
10 Si 4c 22 Mo 16j 2.59 .
10 Si 4c 23 Mo 16j 4.74 .
10 Si 4c 24 Mo 16j 5.33 .
10 Si 4c 25 Mo 16j 2.73 .
10 Si 4c 26 Mo 16j 2.54 .
10 Si 4c 27 Mo 16j 4.26 .
10 Si 4c 28 Mo 16j 4.26 .
10 Si 4c 29 Mo 16j 2.54 .
10 Si 4c 30 Mo 16j 2.73 .
10 Si 4c 31 Mo 2b 5.33 .
10 Si 4c 32 Mo 2b 2.56 .
11 Si 4c 12 Si 4c 2.47 .
11 Si 4c 13 Ni 2a 4.80 .
11 Si 4c 14 Ni 2a 5.40 .
11 Si 4c 15 Mo 16j 5.00 .
11 Si 4c 16 Mo 16j 5.00 .
11 Si 4c 17 Mo 16j 5.00 .
11 Si 4c 18 Mo 16j 5.00 .
11 Si 4c 19 Mo 16j 2.60 .
11 Si 4c 20 Mo 16j 2.60 .
11 Si 4c 21 Mo 16j 2.60 .
11 Si 4c 22 Mo 16j 2.60 .
11 Si 4c 23 Mo 16j 5.40 .
11 Si 4c 24 Mo 16j 2.59 .
11 Si 4c 25 Mo 16j 2.59 .
11 Si 4c 26 Mo 16j 2.59 .
11 Si 4c 27 Mo 16j 2.59 .
11 Si 4c 28 Mo 16j 4.99 .
11 Si 4c 29 Mo 16j 4.99 .
11 Si 4c 30 Mo 16j 4.99 .
11 Si 4c 31 Mo 2b 4.99 .
11 Si 4c 32 Mo 2b 4.80 .
12 Si 4c 13 Ni 2a 5.40 .
12 Si 4c 14 Ni 2a 4.80 .
12 Si 4c 15 Mo 16j 4.99 .
12 Si 4c 16 Mo 16j 4.99 .
12 Si 4c 17 Mo 16j 4.99 .
12 Si 4c 18 Mo 16j 4.99 .
12 Si 4c 19 Mo 16j 2.59 .
12 Si 4c 20 Mo 16j 2.59 .
12 Si 4c 21 Mo 16j 2.59 .
12 Si 4c 22 Mo 16j 2.59 .
12 Si 4c 23 Mo 16j 4.80 .
12 Si 4c 24 Mo 16j 2.60 .
12 Si 4c 25 Mo 16j 2.60 .
12 Si 4c 26 Mo 16j 2.60 .
12 Si 4c 27 Mo 16j 2.60 .
12 Si 4c 28 Mo 16j 5.00 .
12 Si 4c 29 Mo 16j 5.00 .
12 Si 4c 30 Mo 16j 5.00 .
12 Si 4c 31 Mo 2b 5.00 .
12 Si 4c 32 Mo 2b 5.40 .
13 Ni 2a 14 Ni 2a 7.22 .
13 Ni 2a 15 Mo 16j 3.02 .
13 Ni 2a 16 Mo 16j 3.02 .
13 Ni 2a 17 Mo 16j 3.02 .
13 Ni 2a 18 Mo 16j 3.02 .
13 Ni 2a 19 Mo 16j 3.02 .
13 Ni 2a 20 Mo 16j 3.02 .
13 Ni 2a 21 Mo 16j 3.02 .
13 Ni 2a 22 Mo 16j 3.02 .
13 Ni 2a 23 Mo 16j 2.47 .
13 Ni 2a 24 Mo 16j 4.75 .
13 Ni 2a 25 Mo 16j 4.75 .
13 Ni 2a 26 Mo 16j 4.75 .
13 Ni 2a 27 Mo 16j 4.75 .
13 Ni 2a 28 Mo 16j 4.75 .
13 Ni 2a 29 Mo 16j 4.75 .
13 Ni 2a 30 Mo 16j 4.75 .
13 Ni 2a 31 Mo 2b 4.75 .
13 Ni 2a 32 Mo 2b 6.79 .
14 Ni 2a 15 Mo 16j 4.75 .
14 Ni 2a 16 Mo 16j 4.75 .
14 Ni 2a 17 Mo 16j 4.75 .
14 Ni 2a 18 Mo 16j 4.75 .
14 Ni 2a 19 Mo 16j 4.75 .
14 Ni 2a 20 Mo 16j 4.75 .
14 Ni 2a 21 Mo 16j 4.75 .
14 Ni 2a 22 Mo 16j 4.75 .
14 Ni 2a 23 Mo 16j 6.79 .
14 Ni 2a 24 Mo 16j 3.02 .
14 Ni 2a 25 Mo 16j 3.02 .
14 Ni 2a 26 Mo 16j 3.02 .
14 Ni 2a 27 Mo 16j 3.02 .
14 Ni 2a 28 Mo 16j 3.02 .
14 Ni 2a 29 Mo 16j 3.02 .
14 Ni 2a 30 Mo 16j 3.02 .
14 Ni 2a 31 Mo 2b 3.02 .
14 Ni 2a 32 Mo 2b 2.47 .
15 Mo 16j 16 Mo 16j 4.56 .
15 Mo 16j 17 Mo 16j 4.96 .
15 Mo 16j 18 Mo 16j 2.87 .
15 Mo 16j 19 Mo 16j 4.60 .
15 Mo 16j 20 Mo 16j 4.60 .
15 Mo 16j 21 Mo 16j 4.80 .
15 Mo 16j 22 Mo 16j 2.68 .
15 Mo 16j 23 Mo 16j 3.01 .
15 Mo 16j 24 Mo 16j 7.22 .
15 Mo 16j 25 Mo 16j 4.15 .
15 Mo 16j 26 Mo 16j 4.83 .
15 Mo 16j 27 Mo 16j 5.83 .
15 Mo 16j 28 Mo 16j 3.23 .
15 Mo 16j 29 Mo 16j 3.23 .
15 Mo 16j 30 Mo 16j 3.17 .
15 Mo 16j 31 Mo 2b 4.79 .
15 Mo 16j 32 Mo 2b 4.75 .
16 Mo 16j 17 Mo 16j 2.87 .
16 Mo 16j 18 Mo 16j 4.96 .
16 Mo 16j 19 Mo 16j 4.60 .
16 Mo 16j 20 Mo 16j 4.60 .
16 Mo 16j 21 Mo 16j 2.68 .
16 Mo 16j 22 Mo 16j 4.80 .
16 Mo 16j 23 Mo 16j 3.01 .
16 Mo 16j 24 Mo 16j 4.15 .
16 Mo 16j 25 Mo 16j 7.22 .
16 Mo 16j 26 Mo 16j 5.83 .
16 Mo 16j 27 Mo 16j 4.83 .
16 Mo 16j 28 Mo 16j 3.23 .
16 Mo 16j 29 Mo 16j 3.23 .
16 Mo 16j 30 Mo 16j 4.79 .
16 Mo 16j 31 Mo 2b 3.17 .
16 Mo 16j 32 Mo 2b 4.75 .
17 Mo 16j 18 Mo 16j 4.56 .
17 Mo 16j 19 Mo 16j 2.68 .
17 Mo 16j 20 Mo 16j 4.80 .
17 Mo 16j 21 Mo 16j 4.60 .
17 Mo 16j 22 Mo 16j 4.60 .
17 Mo 16j 23 Mo 16j 3.01 .
17 Mo 16j 24 Mo 16j 4.83 .
17 Mo 16j 25 Mo 16j 5.83 .
17 Mo 16j 26 Mo 16j 7.22 .
17 Mo 16j 27 Mo 16j 4.15 .
17 Mo 16j 28 Mo 16j 4.79 .
17 Mo 16j 29 Mo 16j 3.17 .
17 Mo 16j 30 Mo 16j 3.23 .
17 Mo 16j 31 Mo 2b 3.23 .
17 Mo 16j 32 Mo 2b 4.75 .
18 Mo 16j 19 Mo 16j 4.80 .
18 Mo 16j 20 Mo 16j 2.68 .
18 Mo 16j 21 Mo 16j 4.60 .
18 Mo 16j 22 Mo 16j 4.60 .
18 Mo 16j 23 Mo 16j 3.01 .
18 Mo 16j 24 Mo 16j 5.83 .
18 Mo 16j 25 Mo 16j 4.83 .
18 Mo 16j 26 Mo 16j 4.15 .
18 Mo 16j 27 Mo 16j 7.22 .
18 Mo 16j 28 Mo 16j 3.17 .
18 Mo 16j 29 Mo 16j 4.79 .
18 Mo 16j 30 Mo 16j 3.23 .
18 Mo 16j 31 Mo 2b 3.23 .
18 Mo 16j 32 Mo 2b 4.75 .
19 Mo 16j 20 Mo 16j 4.56 .
19 Mo 16j 21 Mo 16j 4.96 .
19 Mo 16j 22 Mo 16j 2.87 .
19 Mo 16j 23 Mo 16j 3.01 .
19 Mo 16j 24 Mo 16j 3.23 .
19 Mo 16j 25 Mo 16j 3.23 .
19 Mo 16j 26 Mo 16j 4.79 .
19 Mo 16j 27 Mo 16j 3.17 .
19 Mo 16j 28 Mo 16j 7.22 .
19 Mo 16j 29 Mo 16j 4.15 .
19 Mo 16j 30 Mo 16j 4.83 .
19 Mo 16j 31 Mo 2b 5.83 .
19 Mo 16j 32 Mo 2b 4.75 .
20 Mo 16j 21 Mo 16j 2.87 .
20 Mo 16j 22 Mo 16j 4.96 .
20 Mo 16j 23 Mo 16j 3.01 .
20 Mo 16j 24 Mo 16j 3.23 .
20 Mo 16j 25 Mo 16j 3.23 .
20 Mo 16j 26 Mo 16j 3.17 .
20 Mo 16j 27 Mo 16j 4.79 .
20 Mo 16j 28 Mo 16j 4.15 .
20 Mo 16j 29 Mo 16j 7.22 .
20 Mo 16j 30 Mo 16j 5.83 .
20 Mo 16j 31 Mo 2b 4.83 .
20 Mo 16j 32 Mo 2b 4.75 .
21 Mo 16j 22 Mo 16j 4.56 .
21 Mo 16j 23 Mo 16j 3.01 .
21 Mo 16j 24 Mo 16j 3.17 .
21 Mo 16j 25 Mo 16j 4.79 .
21 Mo 16j 26 Mo 16j 3.23 .
21 Mo 16j 27 Mo 16j 3.23 .
21 Mo 16j 28 Mo 16j 4.83 .
21 Mo 16j 29 Mo 16j 5.83 .
21 Mo 16j 30 Mo 16j 7.22 .
21 Mo 16j 31 Mo 2b 4.15 .
21 Mo 16j 32 Mo 2b 4.75 .
22 Mo 16j 23 Mo 16j 3.01 .
22 Mo 16j 24 Mo 16j 4.79 .
22 Mo 16j 25 Mo 16j 3.17 .
22 Mo 16j 26 Mo 16j 3.23 .
22 Mo 16j 27 Mo 16j 3.23 .
22 Mo 16j 28 Mo 16j 5.83 .
22 Mo 16j 29 Mo 16j 4.83 .
22 Mo 16j 30 Mo 16j 4.15 .
22 Mo 16j 31 Mo 2b 7.22 .
22 Mo 16j 32 Mo 2b 4.75 .
23 Mo 16j 24 Mo 16j 4.75 .
23 Mo 16j 25 Mo 16j 4.75 .
23 Mo 16j 26 Mo 16j 4.75 .
23 Mo 16j 27 Mo 16j 4.75 .
23 Mo 16j 28 Mo 16j 4.75 .
23 Mo 16j 29 Mo 16j 4.75 .
23 Mo 16j 30 Mo 16j 4.75 .
23 Mo 16j 31 Mo 2b 4.75 .
23 Mo 16j 32 Mo 2b 7.22 .
24 Mo 16j 25 Mo 16j 4.56 .
24 Mo 16j 26 Mo 16j 4.96 .
24 Mo 16j 27 Mo 16j 2.87 .
24 Mo 16j 28 Mo 16j 4.60 .
24 Mo 16j 29 Mo 16j 4.60 .
24 Mo 16j 30 Mo 16j 4.80 .
24 Mo 16j 31 Mo 2b 2.68 .
24 Mo 16j 32 Mo 2b 3.01 .
25 Mo 16j 26 Mo 16j 2.87 .
25 Mo 16j 27 Mo 16j 4.96 .
25 Mo 16j 28 Mo 16j 4.60 .
25 Mo 16j 29 Mo 16j 4.60 .
25 Mo 16j 30 Mo 16j 2.68 .
25 Mo 16j 31 Mo 2b 4.80 .
25 Mo 16j 32 Mo 2b 3.01 .
26 Mo 16j 27 Mo 16j 4.56 .
26 Mo 16j 28 Mo 16j 2.68 .
26 Mo 16j 29 Mo 16j 4.80 .
26 Mo 16j 30 Mo 16j 4.60 .
26 Mo 16j 31 Mo 2b 4.60 .
26 Mo 16j 32 Mo 2b 3.01 .
27 Mo 16j 28 Mo 16j 4.80 .
27 Mo 16j 29 Mo 16j 2.68 .
27 Mo 16j 30 Mo 16j 4.60 .
27 Mo 16j 31 Mo 2b 4.60 .
27 Mo 16j 32 Mo 2b 3.01 .
28 Mo 16j 29 Mo 16j 4.56 .
28 Mo 16j 30 Mo 16j 4.96 .
28 Mo 16j 31 Mo 2b 2.87 .
28 Mo 16j 32 Mo 2b 3.01 .
29 Mo 16j 30 Mo 16j 2.87 .
29 Mo 16j 31 Mo 2b 4.96 .
29 Mo 16j 32 Mo 2b 3.01 .
30 Mo 16j 31 Mo 2b 4.56 .
30 Mo 16j 32 Mo 2b 3.01 .
31 Mo 2b 32 Mo 2b 3.01 .
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-1219304
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