Material:

MnFe3P2

ID:

MMD-2571

Explore database:

Compounds with the same formula: MnFe3P2 (1 entry found)
Compounds with the same elements: Mn-Fe-P (5 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

MnFe3P2

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

18

Structure search

MP

Lattice parameters:

a (Å)

5.9000

b (Å)

3.3855

c (Å)

10.2532

α (deg.)

90.000

β (deg.)

90.150

γ (deg.)

90.000

Volume (Å3)

204.806

Density (g/cm3)

6.918

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-494.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnFe3P2

1 entry found

Compounds with the same elements: Mn-Fe-P

5 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Fe-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.06 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

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

Magnetic anisotropy constant, Kb-c

-0.88 MJ/m3 (= -1.13 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.88 MJ/m3 (= -1.13 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.04

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 1b 0.408091 0.500000 0.000652 2.77 . .
2 Mn 1b 0.909456 0.500000 0.498096 2.75 . .
3 Mn 1b 0.796949 0.500000 0.794911 2.76 . .
4 Fe 1b 0.296843 0.500000 0.295869 2.18 . .
5 Fe 1b 0.295304 0.500000 0.703377 2.21 . .
6 Fe 1b 0.795668 0.500000 0.205029 2.14 . .
7 Fe 1a 0.746276 0.000000 0.001350 0.94 . .
8 Fe 1a 0.246354 0.000000 0.498876 0.89 . .
9 Fe 1a 0.626179 0.000000 0.626061 1.16 . .
10 Fe 1a 0.128044 0.000000 0.128164 0.85 . .
11 Fe 1a 0.126980 0.000000 0.873454 1.36 . .
12 Fe 1a 0.627370 0.000000 0.372453 1.02 . .
13 P 1a 0.002139 0.000000 0.664292 -0.07 . .
14 P 1a 0.501376 0.000000 0.167385 -0.06 . .
15 P 1a 0.501944 0.000000 0.832716 -0.07 . .
16 P 1a 0.002065 0.000000 0.332333 -0.06 . .
17 P 1b 0.994957 0.500000 0.006418 -0.05 . .
18 P 1b 0.494206 0.500000 0.498563 -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 Mn 1b 2 Mn 1b 5.89 .
1 Mn 1b 3 Mn 1b 3.12 .
1 Mn 1b 4 Fe 1b 3.10 .
1 Mn 1b 5 Fe 1b 3.12 .
1 Mn 1b 6 Fe 1b 3.10 .
1 Mn 1b 7 Fe 1a 2.62 .
1 Mn 1b 8 Fe 1a 5.47 .
1 Mn 1b 9 Fe 1a 4.39 .
1 Mn 1b 10 Fe 1a 2.70 .
1 Mn 1b 11 Fe 1a 2.70 .
1 Mn 1b 12 Fe 1a 4.36 .
1 Mn 1b 13 P 1a 4.52 .
1 Mn 1b 14 P 1a 2.47 .
1 Mn 1b 15 P 1a 2.48 .
1 Mn 1b 16 P 1a 4.50 .
1 Mn 1b 17 P 1b 2.44 .
1 Mn 1b 18 P 1b 5.13 .
2 Mn 1b 3 Mn 1b 3.12 .
2 Mn 1b 4 Fe 1b 3.09 .
2 Mn 1b 5 Fe 1b 3.10 .
2 Mn 1b 6 Fe 1b 3.08 .
2 Mn 1b 7 Fe 1a 5.45 .
2 Mn 1b 8 Fe 1a 2.61 .
2 Mn 1b 9 Fe 1a 2.72 .
2 Mn 1b 10 Fe 1a 4.35 .
2 Mn 1b 11 Fe 1a 4.39 .
2 Mn 1b 12 Fe 1a 2.70 .
2 Mn 1b 13 P 1a 2.46 .
2 Mn 1b 14 P 1a 4.49 .
2 Mn 1b 15 P 1a 4.52 .
2 Mn 1b 16 P 1a 2.46 .
2 Mn 1b 17 P 1b 5.07 .
2 Mn 1b 18 P 1b 2.45 .
3 Mn 1b 4 Fe 1b 5.90 .
3 Mn 1b 5 Fe 1b 3.09 .
3 Mn 1b 6 Fe 1b 4.21 .
3 Mn 1b 7 Fe 1a 2.73 .
3 Mn 1b 8 Fe 1a 4.38 .
3 Mn 1b 9 Fe 1a 2.62 .
3 Mn 1b 10 Fe 1a 4.28 .
3 Mn 1b 11 Fe 1a 2.70 .
3 Mn 1b 12 Fe 1a 4.75 .
3 Mn 1b 13 P 1a 2.48 .
3 Mn 1b 14 P 1a 4.53 .
3 Mn 1b 15 P 1a 2.46 .
3 Mn 1b 16 P 1a 5.18 .
3 Mn 1b 17 P 1b 2.46 .
3 Mn 1b 18 P 1b 3.52 .
4 Fe 1b 5 Fe 1b 4.18 .
4 Fe 1b 6 Fe 1b 3.09 .
4 Fe 1b 7 Fe 1a 4.37 .
4 Fe 1b 8 Fe 1a 2.70 .
4 Fe 1b 9 Fe 1a 4.25 .
4 Fe 1b 10 Fe 1a 2.61 .
4 Fe 1b 11 Fe 1a 4.75 .
4 Fe 1b 12 Fe 1a 2.70 .
4 Fe 1b 13 P 1a 4.49 .
4 Fe 1b 14 P 1a 2.46 .
4 Fe 1b 15 P 1a 5.19 .
4 Fe 1b 16 P 1a 2.46 .
4 Fe 1b 17 P 1b 3.46 .
4 Fe 1b 18 P 1b 2.38 .
5 Fe 1b 6 Fe 1b 5.89 .
5 Fe 1b 7 Fe 1a 4.39 .
5 Fe 1b 8 Fe 1a 2.71 .
5 Fe 1b 9 Fe 1a 2.70 .
5 Fe 1b 10 Fe 1a 4.78 .
5 Fe 1b 11 Fe 1a 2.63 .
5 Fe 1b 12 Fe 1a 4.27 .
5 Fe 1b 13 P 1a 2.45 .
5 Fe 1b 14 P 1a 5.19 .
5 Fe 1b 15 P 1a 2.47 .
5 Fe 1b 16 P 1a 4.51 .
5 Fe 1b 17 P 1b 3.58 .
5 Fe 1b 18 P 1b 2.41 .
6 Fe 1b 7 Fe 1a 2.70 .
6 Fe 1b 8 Fe 1a 4.36 .
6 Fe 1b 9 Fe 1a 4.75 .
6 Fe 1b 10 Fe 1a 2.71 .
6 Fe 1b 11 Fe 1a 4.28 .
6 Fe 1b 12 Fe 1a 2.61 .
6 Fe 1b 13 P 1a 5.15 .
6 Fe 1b 14 P 1a 2.45 .
6 Fe 1b 15 P 1a 4.52 .
6 Fe 1b 16 P 1a 2.46 .
6 Fe 1b 17 P 1b 2.35 .
6 Fe 1b 18 P 1b 3.50 .
7 Fe 1a 8 Fe 1a 5.89 .
7 Fe 1a 9 Fe 1a 3.91 .
7 Fe 1a 10 Fe 1a 2.60 .
7 Fe 1a 11 Fe 1a 2.60 .
7 Fe 1a 12 Fe 1a 3.87 .
7 Fe 1a 13 P 1a 3.77 .
7 Fe 1a 14 P 1a 2.24 .
7 Fe 1a 15 P 1a 2.25 .
7 Fe 1a 16 P 1a 3.71 .
7 Fe 1a 17 P 1b 2.24 .
7 Fe 1a 18 P 1b 5.58 .
8 Fe 1a 9 Fe 1a 2.59 .
8 Fe 1a 10 Fe 1a 3.86 .
8 Fe 1a 11 Fe 1a 3.91 .
8 Fe 1a 12 Fe 1a 2.60 .
8 Fe 1a 13 P 1a 2.23 .
8 Fe 1a 14 P 1a 3.72 .
8 Fe 1a 15 P 1a 3.74 .
8 Fe 1a 16 P 1a 2.23 .
8 Fe 1a 17 P 1b 5.52 .
8 Fe 1a 18 P 1b 2.24 .
9 Fe 1a 10 Fe 1a 5.88 .
9 Fe 1a 11 Fe 1a 3.89 .
9 Fe 1a 12 Fe 1a 2.60 .
9 Fe 1a 13 P 1a 2.25 .
9 Fe 1a 14 P 1a 4.76 .
9 Fe 1a 15 P 1a 2.24 .
9 Fe 1a 16 P 1a 3.74 .
9 Fe 1a 17 P 1b 4.77 .
9 Fe 1a 18 P 1b 2.27 .
10 Fe 1a 11 Fe 1a 2.61 .
10 Fe 1a 12 Fe 1a 3.86 .
10 Fe 1a 13 P 1a 4.81 .
10 Fe 1a 14 P 1a 2.24 .
10 Fe 1a 15 P 1a 3.75 .
10 Fe 1a 16 P 1a 2.22 .
10 Fe 1a 17 P 1b 2.24 .
10 Fe 1a 18 P 1b 4.68 .
11 Fe 1a 12 Fe 1a 5.90 .
11 Fe 1a 13 P 1a 2.27 .
11 Fe 1a 14 P 1a 3.73 .
11 Fe 1a 15 P 1a 2.25 .
11 Fe 1a 16 P 1a 4.76 .
11 Fe 1a 17 P 1b 2.31 .
11 Fe 1a 18 P 1b 4.73 .
12 Fe 1a 13 P 1a 3.72 .
12 Fe 1a 14 P 1a 2.23 .
12 Fe 1a 15 P 1a 4.78 .
12 Fe 1a 16 P 1a 2.25 .
12 Fe 1a 17 P 1b 4.66 .
12 Fe 1a 18 P 1b 2.27 .
13 P 1a 14 P 1a 5.88 .
13 P 1a 15 P 1a 3.41 .
13 P 1a 16 P 1a 3.40 .
13 P 1a 17 P 1b 3.90 .
13 P 1a 18 P 1b 3.77 .
14 P 1a 15 P 1a 3.43 .
14 P 1a 16 P 1a 3.40 .
14 P 1a 17 P 1b 3.75 .
14 P 1a 18 P 1b 3.79 .
15 P 1a 16 P 1a 5.91 .
15 P 1a 17 P 1b 3.80 .
15 P 1a 18 P 1b 3.82 .
16 P 1a 17 P 1b 3.75 .
16 P 1a 18 P 1b 3.77 .
17 P 1b 18 P 1b 5.84 .
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) = (8, 16, 6) 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-1221737
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