Material:

Cr2CoP3

ID:

MMD-1881

Explore database:

Compounds with the same formula: Cr2CoP3 (1 entry found)
Compounds with the same elements: Cr-Co-P (1 entry 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Cr2CoP3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

24

Structure search

MP

Lattice parameters:

a (Å)

5.2624

b (Å)

3.1088

c (Å)

17.6203

α (deg.)

90.000

β (deg.)

90.009

γ (deg.)

90.000

Volume (Å3)

288.264

Density (g/cm3)

5.895

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-549.8 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: Cr2CoP3

1 entry found

Compounds with the same elements: Cr-Co-P

1 entry found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-P system

6 entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.84 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 Cr 1a 0.009016 0.000000 0.396812 0.07 . .
2 Cr 1a 0.008055 0.000000 0.062486 0.12 . .
3 Cr 1b 0.496656 0.500000 0.899141 0.53 . .
4 Cr 1b 0.494048 0.500000 0.568462 1.21 . .
5 Cr 1b 0.492888 0.500000 0.233797 1.01 . .
6 Cr 1b 0.996528 0.500000 0.933185 0.59 . .
7 Cr 1b 0.995845 0.500000 0.602152 0.95 . .
8 Cr 1b 0.995177 0.500000 0.268206 0.54 . .
9 Co 1a 0.501116 0.000000 0.766730 -0.02 . .
10 Co 1a 0.506157 0.000000 0.434280 0.21 . .
11 Co 1a 0.505424 0.000000 0.100680 0.28 . .
12 Co 1a 0.001457 0.000000 0.734253 0.03 . .
13 P 1a 0.686199 0.000000 0.977844 -0.02 . .
14 P 1a 0.690404 0.000000 0.646942 -0.04 . .
15 P 1a 0.688299 0.000000 0.311688 -0.03 . .
16 P 1a 0.189761 0.000000 0.853498 -0.02 . .
17 P 1a 0.183182 0.000000 0.520721 -0.03 . .
18 P 1a 0.183500 0.000000 0.186992 -0.02 . .
19 P 1b 0.312354 0.500000 0.692749 -0.02 . .
20 P 1b 0.316915 0.500000 0.358051 -0.02 . .
21 P 1b 0.317843 0.500000 0.023571 -0.02 . .
22 P 1b 0.811688 0.500000 0.808604 -0.02 . .
23 P 1b 0.808701 0.500000 0.476285 -0.02 . .
24 P 1b 0.808786 0.500000 0.142871 -0.01 . .
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 Cr 1a 2 Cr 1a 5.89 .
1 Cr 1a 3 Cr 1b 9.27 .
1 Cr 1a 4 Cr 1b 4.25 .
1 Cr 1a 5 Cr 1b 4.14 .
1 Cr 1a 6 Cr 1b 8.32 .
1 Cr 1a 7 Cr 1b 3.94 .
1 Cr 1a 8 Cr 1b 2.75 .
1 Cr 1a 9 Co 1a 7.01 .
1 Cr 1a 10 Co 1a 2.70 .
1 Cr 1a 11 Co 1a 5.84 .
1 Cr 1a 12 Co 1a 5.95 .
1 Cr 1a 13 P 1a 7.58 .
1 Cr 1a 14 P 1a 4.72 .
1 Cr 1a 15 P 1a 2.26 .
1 Cr 1a 16 P 1a 8.10 .
1 Cr 1a 17 P 1a 2.37 .
1 Cr 1a 18 P 1a 3.81 .
1 Cr 1a 19 P 1b 5.67 .
1 Cr 1a 20 P 1b 2.35 .
1 Cr 1a 21 P 1b 6.95 .
1 Cr 1a 22 P 1b 7.49 .
1 Cr 1a 23 P 1b 2.34 .
1 Cr 1a 24 P 1b 4.85 .
2 Cr 1a 3 Cr 1b 4.16 .
2 Cr 1a 4 Cr 1b 9.21 .
2 Cr 1a 5 Cr 1b 4.25 .
2 Cr 1a 6 Cr 1b 2.76 .
2 Cr 1a 7 Cr 1b 8.26 .
2 Cr 1a 8 Cr 1b 3.94 .
2 Cr 1a 9 Co 1a 5.82 .
2 Cr 1a 10 Co 1a 7.06 .
2 Cr 1a 11 Co 1a 2.70 .
2 Cr 1a 12 Co 1a 5.78 .
2 Cr 1a 13 P 1a 2.26 .
2 Cr 1a 14 P 1a 7.51 .
2 Cr 1a 15 P 1a 4.70 .
2 Cr 1a 16 P 1a 3.80 .
2 Cr 1a 17 P 1a 8.13 .
2 Cr 1a 18 P 1a 2.38 .
2 Cr 1a 19 P 1b 6.89 .
2 Cr 1a 20 P 1b 5.67 .
2 Cr 1a 21 P 1b 2.35 .
2 Cr 1a 22 P 1b 4.85 .
2 Cr 1a 23 P 1b 7.53 .
2 Cr 1a 24 P 1b 2.35 .
3 Cr 1b 4 Cr 1b 5.83 .
3 Cr 1b 5 Cr 1b 5.90 .
3 Cr 1b 6 Cr 1b 2.70 .
3 Cr 1b 7 Cr 1b 5.86 .
3 Cr 1b 8 Cr 1b 7.01 .
3 Cr 1b 9 Co 1a 2.80 .
3 Cr 1b 10 Co 1a 8.34 .
3 Cr 1b 11 Co 1a 3.88 .
3 Cr 1b 12 Co 1a 4.20 .
3 Cr 1b 13 P 1a 2.31 .
3 Cr 1b 14 P 1a 4.82 .
3 Cr 1b 15 P 1a 7.50 .
3 Cr 1b 16 P 1a 2.38 .
3 Cr 1b 17 P 1a 7.04 .
3 Cr 1b 18 P 1a 5.56 .
3 Cr 1b 19 P 1b 3.76 .
3 Cr 1b 20 P 1b 8.14 .
3 Cr 1b 21 P 1b 2.39 .
3 Cr 1b 22 P 1b 2.30 .
3 Cr 1b 23 P 1b 7.63 .
3 Cr 1b 24 P 1b 4.60 .
4 Cr 1b 5 Cr 1b 5.90 .
4 Cr 1b 6 Cr 1b 6.94 .
4 Cr 1b 7 Cr 1b 2.69 .
4 Cr 1b 8 Cr 1b 5.91 .
4 Cr 1b 9 Co 1a 3.82 .
4 Cr 1b 10 Co 1a 2.83 .
4 Cr 1b 11 Co 1a 8.39 .
4 Cr 1b 12 Co 1a 4.20 .
4 Cr 1b 13 P 1a 7.45 .
4 Cr 1b 14 P 1a 2.32 .
4 Cr 1b 15 P 1a 4.89 .
4 Cr 1b 16 P 1a 5.50 .
4 Cr 1b 17 P 1a 2.41 .
4 Cr 1b 18 P 1a 7.09 .
4 Cr 1b 19 P 1b 2.39 .
4 Cr 1b 20 P 1b 3.82 .
4 Cr 1b 21 P 1b 8.07 .
4 Cr 1b 22 P 1b 4.55 .
4 Cr 1b 23 P 1b 2.32 .
4 Cr 1b 24 P 1b 7.68 .
5 Cr 1b 6 Cr 1b 5.91 .
5 Cr 1b 7 Cr 1b 7.00 .
5 Cr 1b 8 Cr 1b 2.69 .
5 Cr 1b 9 Co 1a 8.38 .
5 Cr 1b 10 Co 1a 3.86 .
5 Cr 1b 11 Co 1a 2.81 .
5 Cr 1b 12 Co 1a 9.30 .
5 Cr 1b 13 P 1a 4.88 .
5 Cr 1b 14 P 1a 7.52 .
5 Cr 1b 15 P 1a 2.31 .
5 Cr 1b 16 P 1a 7.06 .
5 Cr 1b 17 P 1a 5.53 .
5 Cr 1b 18 P 1a 2.40 .
5 Cr 1b 19 P 1b 8.14 .
5 Cr 1b 20 P 1b 2.38 .
5 Cr 1b 21 P 1b 3.82 .
5 Cr 1b 22 P 1b 7.68 .
5 Cr 1b 23 P 1b 4.58 .
5 Cr 1b 24 P 1b 2.31 .
6 Cr 1b 7 Cr 1b 5.83 .
6 Cr 1b 8 Cr 1b 5.90 .
6 Cr 1b 9 Co 1a 4.22 .
6 Cr 1b 10 Co 1a 9.29 .
6 Cr 1b 11 Co 1a 4.22 .
6 Cr 1b 12 Co 1a 3.83 .
6 Cr 1b 13 P 1a 2.39 .
6 Cr 1b 14 P 1a 5.52 .
6 Cr 1b 15 P 1a 7.04 .
6 Cr 1b 16 P 1a 2.33 .
6 Cr 1b 17 P 1a 7.50 .
6 Cr 1b 18 P 1a 4.84 .
6 Cr 1b 19 P 1b 4.55 .
6 Cr 1b 20 P 1b 7.67 .
6 Cr 1b 21 P 1b 2.32 .
6 Cr 1b 22 P 1b 2.40 .
6 Cr 1b 23 P 1b 8.11 .
6 Cr 1b 24 P 1b 3.82 .
7 Cr 1b 8 Cr 1b 5.88 .
7 Cr 1b 9 Co 1a 4.20 .
7 Cr 1b 10 Co 1a 4.22 .
7 Cr 1b 11 Co 1a 9.29 .
7 Cr 1b 12 Co 1a 2.80 .
7 Cr 1b 13 P 1a 6.99 .
7 Cr 1b 14 P 1a 2.37 .
7 Cr 1b 15 P 1a 5.59 .
7 Cr 1b 16 P 1a 4.80 .
7 Cr 1b 17 P 1a 2.33 .
7 Cr 1b 18 P 1a 7.54 .
7 Cr 1b 19 P 1b 2.31 .
7 Cr 1b 20 P 1b 4.62 .
7 Cr 1b 21 P 1b 7.62 .
7 Cr 1b 22 P 1b 3.76 .
7 Cr 1b 23 P 1b 2.43 .
7 Cr 1b 24 P 1b 8.15 .
8 Cr 1b 9 Co 1a 9.29 .
8 Cr 1b 10 Co 1a 4.20 .
8 Cr 1b 11 Co 1a 4.22 .
8 Cr 1b 12 Co 1a 8.36 .
8 Cr 1b 13 P 1a 5.59 .
8 Cr 1b 14 P 1a 7.04 .
8 Cr 1b 15 P 1a 2.37 .
8 Cr 1b 16 P 1a 7.54 .
8 Cr 1b 17 P 1a 4.82 .
8 Cr 1b 18 P 1a 2.33 .
8 Cr 1b 19 P 1b 7.66 .
8 Cr 1b 20 P 1b 2.32 .
8 Cr 1b 21 P 1b 4.63 .
8 Cr 1b 22 P 1b 8.16 .
8 Cr 1b 23 P 1b 3.80 .
8 Cr 1b 24 P 1b 2.42 .
9 Co 1a 10 Co 1a 5.86 .
9 Co 1a 11 Co 1a 5.88 .
9 Co 1a 12 Co 1a 2.69 .
9 Co 1a 13 P 1a 3.85 .
9 Co 1a 14 P 1a 2.33 .
9 Co 1a 15 P 1a 8.08 .
9 Co 1a 16 P 1a 2.24 .
9 Co 1a 17 P 1a 4.65 .
9 Co 1a 18 P 1a 7.59 .
9 Co 1a 19 P 1b 2.26 .
9 Co 1a 20 P 1b 7.43 .
9 Co 1a 21 P 1b 4.88 .
9 Co 1a 22 P 1b 2.37 .
9 Co 1a 23 P 1b 5.59 .
9 Co 1a 24 P 1b 7.00 .
10 Co 1a 11 Co 1a 5.88 .
10 Co 1a 12 Co 1a 5.89 .
10 Co 1a 13 P 1a 8.10 .
10 Co 1a 14 P 1a 3.87 .
10 Co 1a 15 P 1a 2.36 .
10 Co 1a 16 P 1a 7.57 .
10 Co 1a 17 P 1a 2.28 .
10 Co 1a 18 P 1a 4.68 .
10 Co 1a 19 P 1b 4.92 .
10 Co 1a 20 P 1b 2.28 .
10 Co 1a 21 P 1b 7.47 .
10 Co 1a 22 P 1b 6.96 .
10 Co 1a 23 P 1b 2.34 .
10 Co 1a 24 P 1b 5.60 .
11 Co 1a 12 Co 1a 6.96 .
11 Co 1a 13 P 1a 2.36 .
11 Co 1a 14 P 1a 8.05 .
11 Co 1a 15 P 1a 3.84 .
11 Co 1a 16 P 1a 4.66 .
11 Co 1a 17 P 1a 7.59 .
11 Co 1a 18 P 1a 2.28 .
11 Co 1a 19 P 1b 7.42 .
11 Co 1a 20 P 1b 4.90 .
11 Co 1a 21 P 1b 2.29 .
11 Co 1a 22 P 1b 5.61 .
11 Co 1a 23 P 1b 6.98 .
11 Co 1a 24 P 1b 2.35 .
12 Co 1a 13 P 1a 4.60 .
12 Co 1a 14 P 1a 2.25 .
12 Co 1a 15 P 1a 7.63 .
12 Co 1a 16 P 1a 2.32 .
12 Co 1a 17 P 1a 3.88 .
12 Co 1a 18 P 1a 8.03 .
12 Co 1a 19 P 1b 2.37 .
12 Co 1a 20 P 1b 7.01 .
12 Co 1a 21 P 1b 5.58 .
12 Co 1a 22 P 1b 2.26 .
12 Co 1a 23 P 1b 4.91 .
12 Co 1a 24 P 1b 7.44 .
13 P 1a 14 P 1a 5.83 .
13 P 1a 15 P 1a 5.88 .
13 P 1a 16 P 1a 3.41 .
13 P 1a 17 P 1a 8.47 .
13 P 1a 18 P 1a 4.52 .
13 P 1a 19 P 1b 5.61 .
13 P 1a 20 P 1b 7.15 .
13 P 1a 21 P 1b 2.61 .
13 P 1a 22 P 1b 3.43 .
13 P 1a 23 P 1b 8.94 .
13 P 1a 24 P 1b 3.36 .
14 P 1a 15 P 1a 5.91 .
14 P 1a 16 P 1a 4.49 .
14 P 1a 17 P 1a 3.42 .
14 P 1a 18 P 1a 8.51 .
14 P 1a 19 P 1b 2.65 .
14 P 1a 20 P 1b 5.67 .
14 P 1a 21 P 1b 7.09 .
14 P 1a 22 P 1b 3.31 .
14 P 1a 23 P 1b 3.44 .
14 P 1a 24 P 1b 8.90 .
15 P 1a 16 P 1a 8.49 .
15 P 1a 17 P 1a 4.51 .
15 P 1a 18 P 1a 3.41 .
15 P 1a 19 P 1b 7.17 .
15 P 1a 20 P 1b 2.63 .
15 P 1a 21 P 1b 5.66 .
15 P 1a 22 P 1b 8.92 .
15 P 1a 23 P 1b 3.35 .
15 P 1a 24 P 1b 3.42 .
16 P 1a 17 P 1a 5.86 .
16 P 1a 18 P 1a 5.88 .
16 P 1a 19 P 1b 3.29 .
16 P 1a 20 P 1b 8.89 .
16 P 1a 21 P 1b 3.44 .
16 P 1a 22 P 1b 2.65 .
16 P 1a 23 P 1b 7.11 .
16 P 1a 24 P 1b 5.70 .
17 P 1a 18 P 1a 5.88 .
17 P 1a 19 P 1b 3.47 .
17 P 1a 20 P 1b 3.34 .
17 P 1a 21 P 1b 8.93 .
17 P 1a 22 P 1b 5.65 .
17 P 1a 23 P 1b 2.63 .
17 P 1a 24 P 1b 7.11 .
18 P 1a 19 P 1b 8.87 .
18 P 1a 20 P 1b 3.46 .
18 P 1a 21 P 1b 3.35 .
18 P 1a 22 P 1b 7.12 .
18 P 1a 23 P 1b 5.68 .
18 P 1a 24 P 1b 2.63 .
19 P 1b 20 P 1b 5.90 .
19 P 1b 21 P 1b 5.83 .
19 P 1b 22 P 1b 3.33 .
19 P 1b 23 P 1b 4.62 .
19 P 1b 24 P 1b 8.35 .
20 P 1b 21 P 1b 5.89 .
20 P 1b 22 P 1b 8.35 .
20 P 1b 23 P 1b 3.32 .
20 P 1b 24 P 1b 4.59 .
21 P 1b 22 P 1b 4.59 .
21 P 1b 23 P 1b 8.38 .
21 P 1b 24 P 1b 3.33 .
22 P 1b 23 P 1b 5.86 .
22 P 1b 24 P 1b 5.89 .
23 P 1b 24 P 1b 5.87 .
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-1226398
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