Material:

Co3P

ID:

MMD-833

Explore database:

Compounds with the same formula: Co3P (4 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

Co3P

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

5.2140

b (Å)

6.7700

c (Å)

4.9080

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

173.246

Density (g/cm3)

7.966

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-291.2 meV/atom

Formation energy above hull

96.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3P

4 entries found

Compounds with the same elements: Co-P

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.76 μB/cell

Averaged magnetic moment

0.55 μB/atom

Magnetic polarization, Js = μ0Ms

0.59 T (= 469.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.37 MJ/m3 (= -0.40 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

0.36 MJ/m3 (= 0.39 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.16

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8d 0.185840 0.048750 0.812890 0.77 . .
2 Co 8d 0.814160 0.951250 0.187110 0.77 . .
3 Co 8d 0.314160 0.951250 0.312890 0.77 . .
4 Co 8d 0.685840 0.048750 0.687110 0.77 . .
5 Co 8d 0.814160 0.548750 0.187110 0.77 . .
6 Co 8d 0.185840 0.451250 0.812890 0.77 . .
7 Co 8d 0.685840 0.451250 0.687110 0.77 . .
8 Co 8d 0.314160 0.548750 0.312890 0.77 . .
9 Co 4c 0.994390 0.250000 0.416830 0.80 . .
10 Co 4c 0.005610 0.750000 0.583170 0.80 . .
11 Co 4c 0.505610 0.750000 0.916830 0.80 . .
12 Co 4c 0.494390 0.250000 0.083170 0.80 . .
13 P 4c 0.900250 0.250000 0.983000 -0.04 . .
14 P 4c 0.099750 0.750000 0.017000 -0.04 . .
15 P 4c 0.599750 0.750000 0.483000 -0.04 . .
16 P 4c 0.400250 0.250000 0.517000 -0.04 . .
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 8d 2 Co 8d 2.75 .
1 Co 8d 3 Co 8d 2.63 .
1 Co 8d 4 Co 8d 2.68 .
1 Co 8d 5 Co 8d 4.31 .
1 Co 8d 6 Co 8d 2.72 .
1 Co 8d 7 Co 8d 3.82 .
1 Co 8d 8 Co 8d 4.23 .
1 Co 8d 9 Co 4c 2.58 .
1 Co 8d 10 Co 4c 2.50 .
1 Co 8d 11 Co 4c 2.67 .
1 Co 8d 12 Co 4c 2.49 .
1 Co 8d 13 P 4c 2.18 .
1 Co 8d 14 P 4c 2.30 .
1 Co 8d 15 P 4c 3.37 .
1 Co 8d 16 P 4c 2.28 .
2 Co 8d 3 Co 8d 2.68 .
2 Co 8d 4 Co 8d 2.63 .
2 Co 8d 5 Co 8d 2.72 .
2 Co 8d 6 Co 8d 4.31 .
2 Co 8d 7 Co 8d 4.23 .
2 Co 8d 8 Co 8d 3.82 .
2 Co 8d 9 Co 4c 2.50 .
2 Co 8d 10 Co 4c 2.58 .
2 Co 8d 11 Co 4c 2.49 .
2 Co 8d 12 Co 4c 2.67 .
2 Co 8d 13 P 4c 2.30 .
2 Co 8d 14 P 4c 2.18 .
2 Co 8d 15 P 4c 2.28 .
2 Co 8d 16 P 4c 3.37 .
3 Co 8d 4 Co 8d 2.75 .
3 Co 8d 5 Co 8d 3.82 .
3 Co 8d 6 Co 8d 4.23 .
3 Co 8d 7 Co 8d 4.31 .
3 Co 8d 8 Co 8d 2.72 .
3 Co 8d 9 Co 4c 2.67 .
3 Co 8d 10 Co 4c 2.49 .
3 Co 8d 11 Co 4c 2.58 .
3 Co 8d 12 Co 4c 2.50 .
3 Co 8d 13 P 4c 3.37 .
3 Co 8d 14 P 4c 2.28 .
3 Co 8d 15 P 4c 2.18 .
3 Co 8d 16 P 4c 2.30 .
4 Co 8d 5 Co 8d 4.23 .
4 Co 8d 6 Co 8d 3.82 .
4 Co 8d 7 Co 8d 2.72 .
4 Co 8d 8 Co 8d 4.31 .
4 Co 8d 9 Co 4c 2.49 .
4 Co 8d 10 Co 4c 2.67 .
4 Co 8d 11 Co 4c 2.50 .
4 Co 8d 12 Co 4c 2.58 .
4 Co 8d 13 P 4c 2.28 .
4 Co 8d 14 P 4c 3.37 .
4 Co 8d 15 P 4c 2.30 .
4 Co 8d 16 P 4c 2.18 .
5 Co 8d 6 Co 8d 2.75 .
5 Co 8d 7 Co 8d 2.63 .
5 Co 8d 8 Co 8d 2.68 .
5 Co 8d 9 Co 4c 2.50 .
5 Co 8d 10 Co 4c 2.58 .
5 Co 8d 11 Co 4c 2.49 .
5 Co 8d 12 Co 4c 2.67 .
5 Co 8d 13 P 4c 2.30 .
5 Co 8d 14 P 4c 2.18 .
5 Co 8d 15 P 4c 2.28 .
5 Co 8d 16 P 4c 3.37 .
6 Co 8d 7 Co 8d 2.68 .
6 Co 8d 8 Co 8d 2.63 .
6 Co 8d 9 Co 4c 2.58 .
6 Co 8d 10 Co 4c 2.50 .
6 Co 8d 11 Co 4c 2.67 .
6 Co 8d 12 Co 4c 2.49 .
6 Co 8d 13 P 4c 2.18 .
6 Co 8d 14 P 4c 2.30 .
6 Co 8d 15 P 4c 3.37 .
6 Co 8d 16 P 4c 2.28 .
7 Co 8d 8 Co 8d 2.75 .
7 Co 8d 9 Co 4c 2.49 .
7 Co 8d 10 Co 4c 2.67 .
7 Co 8d 11 Co 4c 2.50 .
7 Co 8d 12 Co 4c 2.58 .
7 Co 8d 13 P 4c 2.28 .
7 Co 8d 14 P 4c 3.37 .
7 Co 8d 15 P 4c 2.30 .
7 Co 8d 16 P 4c 2.18 .
8 Co 8d 9 Co 4c 2.67 .
8 Co 8d 10 Co 4c 2.49 .
8 Co 8d 11 Co 4c 2.58 .
8 Co 8d 12 Co 4c 2.50 .
8 Co 8d 13 P 4c 3.37 .
8 Co 8d 14 P 4c 2.28 .
8 Co 8d 15 P 4c 2.18 .
8 Co 8d 16 P 4c 2.30 .
9 Co 4c 10 Co 4c 3.48 .
9 Co 4c 11 Co 4c 4.90 .
9 Co 4c 12 Co 4c 3.08 .
9 Co 4c 13 P 4c 2.19 .
9 Co 4c 14 P 4c 3.95 .
9 Co 4c 15 P 4c 3.97 .
9 Co 4c 16 P 4c 2.17 .
10 Co 4c 11 Co 4c 3.08 .
10 Co 4c 12 Co 4c 4.90 .
10 Co 4c 13 P 4c 3.95 .
10 Co 4c 14 P 4c 2.19 .
10 Co 4c 15 P 4c 2.17 .
10 Co 4c 16 P 4c 3.97 .
11 Co 4c 12 Co 4c 3.48 .
11 Co 4c 13 P 4c 3.97 .
11 Co 4c 14 P 4c 2.17 .
11 Co 4c 15 P 4c 2.19 .
11 Co 4c 16 P 4c 3.95 .
12 Co 4c 13 P 4c 2.17 .
12 Co 4c 14 P 4c 3.97 .
12 Co 4c 15 P 4c 3.95 .
12 Co 4c 16 P 4c 2.19 .
13 P 4c 14 P 4c 3.55 .
13 P 4c 15 P 4c 4.46 .
13 P 4c 16 P 4c 3.47 .
14 P 4c 15 P 4c 3.47 .
14 P 4c 16 P 4c 4.46 .
15 P 4c 16 P 4c 3.55 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 10, 12) 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

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