Material:

Co2P

ID:

MMD-1392

Explore database:

Compounds with the same formula: Co2P (2 entries found)
Compounds with the same elements: Co-P (9 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Co2P

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.5191

b (Å)

3.5095

c (Å)

6.5912

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

127.667

Density (g/cm3)

7.744

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-516.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co2P

2 entries found

Compounds with the same elements: Co-P

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.50 μB/cell

Averaged magnetic moment

0.12 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.06 MJ/m3 (= 0.05 meV/cell)

Magnetic anisotropy constant, Kb-c

0.12 MJ/m3 (= 0.09 meV/cell)

Magnetic anisotropy constant, Kb-a

0.06 MJ/m3 (= 0.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.99

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4c 0.750000 0.032102 0.667519 0.24 . .
2 Co 4c 0.250000 0.967898 0.332481 0.24 . .
3 Co 4c 0.750000 0.532102 0.832481 0.24 . .
4 Co 4c 0.250000 0.467898 0.167519 0.24 . .
5 Co 4c 0.250000 0.355569 0.565169 0.15 . .
6 Co 4c 0.750000 0.644431 0.434831 0.15 . .
7 Co 4c 0.250000 0.855569 0.934831 0.15 . .
8 Co 4c 0.750000 0.144431 0.065169 0.15 . .
9 P 4c 0.250000 0.748750 0.621352 -0.01 . .
10 P 4c 0.750000 0.251250 0.378648 -0.01 . .
11 P 4c 0.250000 0.248750 0.878648 -0.01 . .
12 P 4c 0.750000 0.751250 0.121352 -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 Co 4c 2 Co 4c 3.54 .
1 Co 4c 3 Co 4c 2.06 .
1 Co 4c 4 Co 4c 4.56 .
1 Co 4c 5 Co 4c 3.06 .
1 Co 4c 6 Co 4c 2.05 .
1 Co 4c 7 Co 4c 3.33 .
1 Co 4c 8 Co 4c 2.65 .
1 Co 4c 9 P 4c 2.95 .
1 Co 4c 10 P 4c 2.05 .
1 Co 4c 11 P 4c 3.18 .
1 Co 4c 12 P 4c 3.15 .
2 Co 4c 3 Co 4c 4.56 .
2 Co 4c 4 Co 4c 2.06 .
2 Co 4c 5 Co 4c 2.05 .
2 Co 4c 6 Co 4c 3.06 .
2 Co 4c 7 Co 4c 2.65 .
2 Co 4c 8 Co 4c 3.33 .
2 Co 4c 9 P 4c 2.05 .
2 Co 4c 10 P 4c 2.95 .
2 Co 4c 11 P 4c 3.15 .
2 Co 4c 12 P 4c 3.18 .
3 Co 4c 4 Co 4c 3.54 .
3 Co 4c 5 Co 4c 3.33 .
3 Co 4c 6 Co 4c 2.65 .
3 Co 4c 7 Co 4c 3.06 .
3 Co 4c 8 Co 4c 2.05 .
3 Co 4c 9 P 4c 3.18 .
3 Co 4c 10 P 4c 3.15 .
3 Co 4c 11 P 4c 2.95 .
3 Co 4c 12 P 4c 2.05 .
4 Co 4c 5 Co 4c 2.65 .
4 Co 4c 6 Co 4c 3.33 .
4 Co 4c 7 Co 4c 2.05 .
4 Co 4c 8 Co 4c 3.06 .
4 Co 4c 9 P 4c 3.15 .
4 Co 4c 10 P 4c 3.18 .
4 Co 4c 11 P 4c 2.05 .
4 Co 4c 12 P 4c 2.95 .
5 Co 4c 6 Co 4c 3.06 .
5 Co 4c 7 Co 4c 3.00 .
5 Co 4c 8 Co 4c 4.36 .
5 Co 4c 9 P 4c 1.43 .
5 Co 4c 10 P 4c 3.04 .
5 Co 4c 11 P 4c 2.10 .
5 Co 4c 12 P 4c 4.25 .
6 Co 4c 7 Co 4c 4.36 .
6 Co 4c 8 Co 4c 3.00 .
6 Co 4c 9 P 4c 3.04 .
6 Co 4c 10 P 4c 1.43 .
6 Co 4c 11 P 4c 4.25 .
6 Co 4c 12 P 4c 2.10 .
7 Co 4c 8 Co 4c 3.06 .
7 Co 4c 9 P 4c 2.10 .
7 Co 4c 10 P 4c 4.25 .
7 Co 4c 11 P 4c 1.43 .
7 Co 4c 12 P 4c 3.04 .
8 Co 4c 9 P 4c 4.25 .
8 Co 4c 10 P 4c 2.10 .
8 Co 4c 11 P 4c 3.04 .
8 Co 4c 12 P 4c 1.43 .
9 P 4c 10 P 4c 3.64 .
9 P 4c 11 P 4c 2.44 .
9 P 4c 12 P 4c 4.30 .
10 P 4c 11 P 4c 4.30 .
10 P 4c 12 P 4c 2.44 .
11 P 4c 12 P 4c 3.64 .
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) = (18, 12, 10) 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-22204
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