Material:

Mn3Fe9P4

ID:

MMD-2580

Explore database:

Compounds with the same formula: Mn3Fe9P4 (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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Mn3Fe9P4

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

MP

Lattice parameters:

a (Å)

4.4158

b (Å)

6.7330

c (Å)

6.7498

α (deg.)

83.711

β (deg.)

70.924

γ (deg.)

70.884

Volume (Å3)

179.202

Density (g/cm3)

7.333

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-332.3 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: Mn3Fe9P4

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

20.34 μB/cell

Averaged magnetic moment

1.27 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 1a 0.161538 0.179953 0.974156 1.30 . .
2 Mn 1a 0.316292 0.819663 0.025101 1.32 . .
3 Mn 1a 0.865274 0.973214 0.815233 2.19 . .
4 Fe 1a 0.657907 0.025639 0.186688 2.05 . .
5 Fe 1a 0.627495 0.390707 0.330048 1.58 . .
6 Fe 1a 0.349394 0.608631 0.669567 1.56 . .
7 Fe 1a 0.041914 0.330129 0.609008 1.54 . .
8 Fe 1a 0.981597 0.670244 0.391618 1.54 . .
9 Fe 1a 0.585215 0.389515 0.951505 1.78 . .
10 Fe 1a 0.925798 0.610099 0.048690 1.77 . .
11 Fe 1a 0.464508 0.952059 0.608843 1.89 . .
12 Fe 1a 0.025523 0.049555 0.389864 1.99 . .
13 P 1a 0.199671 0.337867 0.247178 -0.07 . .
14 P 1a 0.783540 0.661609 0.752331 -0.07 . .
15 P 1a 0.550181 0.248964 0.663907 -0.08 . .
16 P 1a 0.464153 0.752151 0.336264 -0.07 . .
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 1a 2 Mn 1a 2.31 .
1 Mn 1a 3 Mn 1a 2.69 .
1 Mn 1a 4 Fe 1a 2.68 .
1 Mn 1a 5 Fe 1a 2.86 .
1 Mn 1a 6 Fe 1a 3.52 .
1 Mn 1a 7 Fe 1a 2.71 .
1 Mn 1a 8 Fe 1a 4.28 .
1 Mn 1a 9 Fe 1a 2.52 .
1 Mn 1a 10 Fe 1a 2.78 .
1 Mn 1a 11 Fe 1a 2.75 .
1 Mn 1a 12 Fe 1a 2.78 .
1 Mn 1a 13 P 1a 2.30 .
1 Mn 1a 14 P 1a 3.55 .
1 Mn 1a 15 P 1a 2.35 .
1 Mn 1a 16 P 1a 3.76 .
2 Mn 1a 3 Mn 1a 2.69 .
2 Mn 1a 4 Fe 1a 2.68 .
2 Mn 1a 5 Fe 1a 3.52 .
2 Mn 1a 6 Fe 1a 2.86 .
2 Mn 1a 7 Fe 1a 4.27 .
2 Mn 1a 8 Fe 1a 2.71 .
2 Mn 1a 9 Fe 1a 2.78 .
2 Mn 1a 10 Fe 1a 2.52 .
2 Mn 1a 11 Fe 1a 2.78 .
2 Mn 1a 12 Fe 1a 2.75 .
2 Mn 1a 13 P 1a 3.54 .
2 Mn 1a 14 P 1a 2.30 .
2 Mn 1a 15 P 1a 3.76 .
2 Mn 1a 16 P 1a 2.35 .
3 Mn 1a 4 Fe 1a 2.39 .
3 Mn 1a 5 Fe 1a 4.25 .
3 Mn 1a 6 Fe 1a 2.70 .
3 Mn 1a 7 Fe 1a 2.85 .
3 Mn 1a 8 Fe 1a 3.50 .
3 Mn 1a 9 Fe 1a 2.79 .
3 Mn 1a 10 Fe 1a 2.75 .
3 Mn 1a 11 Fe 1a 2.52 .
3 Mn 1a 12 Fe 1a 2.76 .
3 Mn 1a 13 P 1a 3.80 .
3 Mn 1a 14 P 1a 2.35 .
3 Mn 1a 15 P 1a 2.29 .
3 Mn 1a 16 P 1a 3.54 .
4 Fe 1a 5 Fe 1a 2.69 .
4 Fe 1a 6 Fe 1a 4.24 .
4 Fe 1a 7 Fe 1a 3.51 .
4 Fe 1a 8 Fe 1a 2.83 .
4 Fe 1a 9 Fe 1a 2.76 .
4 Fe 1a 10 Fe 1a 2.79 .
4 Fe 1a 11 Fe 1a 2.73 .
4 Fe 1a 12 Fe 1a 2.49 .
4 Fe 1a 13 P 1a 2.35 .
4 Fe 1a 14 P 1a 3.81 .
4 Fe 1a 15 P 1a 3.53 .
4 Fe 1a 16 P 1a 2.28 .
5 Fe 1a 6 Fe 1a 2.57 .
5 Fe 1a 7 Fe 1a 2.78 .
5 Fe 1a 8 Fe 1a 2.78 .
5 Fe 1a 9 Fe 1a 2.62 .
5 Fe 1a 10 Fe 1a 2.56 .
5 Fe 1a 11 Fe 1a 3.47 .
5 Fe 1a 12 Fe 1a 2.48 .
5 Fe 1a 13 P 1a 2.28 .
5 Fe 1a 14 P 1a 3.88 .
5 Fe 1a 15 P 1a 2.31 .
5 Fe 1a 16 P 1a 2.30 .
6 Fe 1a 7 Fe 1a 2.78 .
6 Fe 1a 8 Fe 1a 2.78 .
6 Fe 1a 9 Fe 1a 2.56 .
6 Fe 1a 10 Fe 1a 2.63 .
6 Fe 1a 11 Fe 1a 2.49 .
6 Fe 1a 12 Fe 1a 3.49 .
6 Fe 1a 13 P 1a 3.88 .
6 Fe 1a 14 P 1a 2.29 .
6 Fe 1a 15 P 1a 2.29 .
6 Fe 1a 16 P 1a 2.31 .
7 Fe 1a 8 Fe 1a 2.57 .
7 Fe 1a 9 Fe 1a 2.49 .
7 Fe 1a 10 Fe 1a 3.50 .
7 Fe 1a 11 Fe 1a 2.62 .
7 Fe 1a 12 Fe 1a 2.56 .
7 Fe 1a 13 P 1a 2.31 .
7 Fe 1a 14 P 1a 2.30 .
7 Fe 1a 15 P 1a 2.27 .
7 Fe 1a 16 P 1a 3.88 .
8 Fe 1a 9 Fe 1a 3.50 .
8 Fe 1a 10 Fe 1a 2.50 .
8 Fe 1a 11 Fe 1a 2.56 .
8 Fe 1a 12 Fe 1a 2.62 .
8 Fe 1a 13 P 1a 2.31 .
8 Fe 1a 14 P 1a 2.30 .
8 Fe 1a 15 P 1a 3.86 .
8 Fe 1a 16 P 1a 2.28 .
9 Fe 1a 10 Fe 1a 2.69 .
9 Fe 1a 11 Fe 1a 4.15 .
9 Fe 1a 12 Fe 1a 4.14 .
9 Fe 1a 13 P 1a 2.24 .
9 Fe 1a 14 P 1a 2.38 .
9 Fe 1a 15 P 1a 2.32 .
9 Fe 1a 16 P 1a 3.55 .
10 Fe 1a 11 Fe 1a 4.15 .
10 Fe 1a 12 Fe 1a 4.15 .
10 Fe 1a 13 P 1a 2.38 .
10 Fe 1a 14 P 1a 2.25 .
10 Fe 1a 15 P 1a 3.55 .
10 Fe 1a 16 P 1a 2.32 .
11 Fe 1a 12 Fe 1a 2.68 .
11 Fe 1a 13 P 1a 3.54 .
11 Fe 1a 14 P 1a 2.33 .
11 Fe 1a 15 P 1a 2.24 .
11 Fe 1a 16 P 1a 2.40 .
12 Fe 1a 13 P 1a 2.32 .
12 Fe 1a 14 P 1a 3.56 .
12 Fe 1a 15 P 1a 2.41 .
12 Fe 1a 16 P 1a 2.25 .
13 P 1a 14 P 1a 3.83 .
13 P 1a 15 P 1a 3.46 .
13 P 1a 16 P 1a 3.44 .
14 P 1a 15 P 1a 3.43 .
14 P 1a 16 P 1a 3.45 .
15 P 1a 16 P 1a 3.82 .
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) = (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-1221826
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