Material:

Fe2AsP

ID:

MMD-2232

Explore database:

Compounds with the same formula: Fe2AsP (1 entry found)
Compounds with the same elements: Fe-As-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

orthorhombic

Space group number

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

Fe2AsP

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.1583

b (Å)

5.9124

c (Å)

5.3011

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

98.988

Density (g/cm3)

7.300

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-355.2 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: Fe2AsP

1 entry found

Compounds with the same elements: Fe-As-P

1 entry found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in As-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.87 μB/cell

Averaged magnetic moment

0.23 μB/atom

Magnetic polarization, Js = μ0Ms

0.22 T (= 175.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.15 MJ/m3 (= -0.10 meV/cell)

Magnetic anisotropy constant, Kb-c

0.45 MJ/m3 (= 0.28 meV/cell)

Magnetic anisotropy constant, Kb-a

0.60 MJ/m3 (= 0.37 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.98

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2b 0.500000 0.496875 0.043430 0.50 . .
2 Fe 2b 0.500000 0.996875 0.956570 0.50 . .
3 Fe 2a 0.000000 0.494985 0.441774 0.49 . .
4 Fe 2a 0.000000 0.994985 0.558226 0.49 . .
5 As 2b 0.500000 0.307254 0.679276 -0.02 . .
6 As 2b 0.500000 0.807254 0.320724 -0.02 . .
7 P 2a 0.000000 0.700886 0.824265 -0.02 . .
8 P 2a 0.000000 0.200886 0.175735 -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 2b 2 Fe 2b 2.99 .
1 Fe 2b 3 Fe 2a 2.64 .
1 Fe 2b 4 Fe 2a 4.22 .
1 Fe 2b 5 As 2b 2.23 .
1 Fe 2b 6 As 2b 2.35 .
1 Fe 2b 7 P 2a 2.30 .
1 Fe 2b 8 P 2a 2.46 .
2 Fe 2b 3 Fe 2a 4.22 .
2 Fe 2b 4 Fe 2a 2.64 .
2 Fe 2b 5 As 2b 2.35 .
2 Fe 2b 6 As 2b 2.23 .
2 Fe 2b 7 P 2a 2.46 .
2 Fe 2b 8 P 2a 2.30 .
3 Fe 2a 4 Fe 2a 3.02 .
3 Fe 2a 5 As 2b 2.30 .
3 Fe 2a 6 As 2b 2.51 .
3 Fe 2a 7 P 2a 2.37 .
3 Fe 2a 8 P 2a 2.24 .
4 Fe 2a 5 As 2b 2.51 .
4 Fe 2a 6 As 2b 2.30 .
4 Fe 2a 7 P 2a 2.24 .
4 Fe 2a 8 P 2a 2.37 .
5 As 2b 6 As 2b 3.51 .
5 As 2b 7 P 2a 2.92 .
5 As 2b 8 P 2a 3.13 .
6 As 2b 7 P 2a 3.13 .
6 As 2b 8 P 2a 2.92 .
7 P 2a 8 P 2a 3.49 .
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-1224707
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