Material:

FeP

ID:

MMD-1034

Explore database:

Compounds with the same formula: FeP (1 entry found)
Compounds with the same elements: Fe-P (11 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

FeP

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)

5.1527

b (Å)

3.0491

c (Å)

5.7655

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

90.584

Density (g/cm3)

6.366

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-602.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeP

1 entry found

Compounds with the same elements: Fe-P

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.60 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.21 T (= 167.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.02 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-c

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.70

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.250000 0.500888 0.701865 0.42 . .
2 Fe 4c 0.750000 0.499112 0.298135 0.42 . .
3 Fe 4c 0.250000 0.000888 0.798135 0.42 . .
4 Fe 4c 0.750000 0.999112 0.201865 0.42 . .
5 P 4c 0.250000 0.690886 0.067075 -0.02 . .
6 P 4c 0.750000 0.309114 0.932925 -0.02 . .
7 P 4c 0.250000 0.190886 0.432925 -0.02 . .
8 P 4c 0.750000 0.809114 0.567075 -0.02 . .
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 Fe 4c 2 Fe 4c 3.47 .
1 Fe 4c 3 Fe 4c 1.62 .
1 Fe 4c 4 Fe 4c 4.15 .
1 Fe 4c 5 P 4c 2.18 .
1 Fe 4c 6 P 4c 2.96 .
1 Fe 4c 7 P 4c 1.82 .
1 Fe 4c 8 P 4c 2.85 .
2 Fe 4c 3 Fe 4c 4.15 .
2 Fe 4c 4 Fe 4c 1.62 .
2 Fe 4c 5 P 4c 2.96 .
2 Fe 4c 6 P 4c 2.18 .
2 Fe 4c 7 P 4c 2.85 .
2 Fe 4c 8 P 4c 1.82 .
3 Fe 4c 4 Fe 4c 3.47 .
3 Fe 4c 5 P 4c 1.82 .
3 Fe 4c 6 P 4c 2.85 .
3 Fe 4c 7 P 4c 2.18 .
3 Fe 4c 8 P 4c 2.96 .
4 Fe 4c 5 P 4c 2.85 .
4 Fe 4c 6 P 4c 1.82 .
4 Fe 4c 7 P 4c 2.96 .
4 Fe 4c 8 P 4c 2.18 .
5 P 4c 6 P 4c 2.93 .
5 P 4c 7 P 4c 2.60 .
5 P 4c 8 P 4c 3.88 .
6 P 4c 7 P 4c 3.88 .
6 P 4c 8 P 4c 2.60 .
7 P 4c 8 P 4c 2.93 .
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) = (20, 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-1005
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