Material:

CoP

ID:

MMD-1394

Explore database:

Compounds with the same formula: CoP (1 entry 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

CoP

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.0722

b (Å)

3.2691

c (Å)

5.5551

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

92.112

Density (g/cm3)

6.483

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-588.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoP

1 entry found

Compounds with the same elements: Co-P

9 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 Co 4c 0.250000 0.501246 0.696445 -0.00 . .
2 Co 4c 0.750000 0.498754 0.303555 -0.00 . .
3 Co 4c 0.250000 0.001246 0.803555 -0.00 . .
4 Co 4c 0.750000 0.998754 0.196445 -0.00 . .
5 P 4c 0.250000 0.691020 0.081759 -0.00 . .
6 P 4c 0.750000 0.308980 0.918241 -0.00 . .
7 P 4c 0.250000 0.191020 0.418241 -0.00 . .
8 P 4c 0.750000 0.808980 0.581759 -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 Co 4c 2 Co 4c 3.35 .
1 Co 4c 3 Co 4c 1.74 .
1 Co 4c 4 Co 4c 4.10 .
1 Co 4c 5 P 4c 2.23 .
1 Co 4c 6 P 4c 2.89 .
1 Co 4c 7 P 4c 1.85 .
1 Co 4c 8 P 4c 2.80 .
2 Co 4c 3 Co 4c 4.10 .
2 Co 4c 4 Co 4c 1.74 .
2 Co 4c 5 P 4c 2.89 .
2 Co 4c 6 P 4c 2.23 .
2 Co 4c 7 P 4c 2.80 .
2 Co 4c 8 P 4c 1.85 .
3 Co 4c 4 Co 4c 3.35 .
3 Co 4c 5 P 4c 1.85 .
3 Co 4c 6 P 4c 2.80 .
3 Co 4c 7 P 4c 2.23 .
3 Co 4c 8 P 4c 2.89 .
4 Co 4c 5 P 4c 2.80 .
4 Co 4c 6 P 4c 1.85 .
4 Co 4c 7 P 4c 2.89 .
4 Co 4c 8 P 4c 2.23 .
5 P 4c 6 P 4c 2.97 .
5 P 4c 7 P 4c 2.48 .
5 P 4c 8 P 4c 3.78 .
6 P 4c 7 P 4c 3.78 .
6 P 4c 8 P 4c 2.48 .
7 P 4c 8 P 4c 2.97 .
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-22270
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