Material:

Mn5Fe5C4

ID:

MMD-2581

Explore database:

Compounds with the same formula: Mn5Fe5C4 (1 entry found)
Compounds with the same elements: Mn-Fe-C (3 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

Mn5Fe5C4

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

14

Structure search

MP

Lattice parameters:

a (Å)

4.4822

b (Å)

4.9995

c (Å)

6.2357

α (deg.)

97.112

β (deg.)

111.011

γ (deg.)

90.104

Volume (Å3)

129.277

Density (g/cm3)

7.732

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-25.2 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: Mn5Fe5C4

1 entry found

Compounds with the same elements: Mn-Fe-C

3 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Fe-C system

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.01 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 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 0.633142 0.309151 0.431034 -0.81 . .
2 Mn 1a 0.803646 0.806758 0.432268 -0.28 . .
3 Mn 1a 0.372261 0.691407 0.568348 0.41 . .
4 Mn 1a 0.433012 0.251342 0.001098 0.17 . .
5 Mn 1a 0.567665 0.751075 0.001178 0.28 . .
6 Fe 1a 0.814022 0.081079 0.798108 1.59 . .
7 Fe 1a 0.012465 0.419830 0.199754 1.71 . .
8 Fe 1a 0.182675 0.919308 0.197734 1.86 . .
9 Fe 1a 0.984130 0.580214 0.800270 1.72 . .
10 Fe 1a 0.201944 0.191351 0.571229 1.11 . .
11 C 1a 0.573113 0.422555 0.777306 -0.04 . .
12 C 1a 0.794720 0.077060 0.222328 -0.01 . .
13 C 1a 0.425088 0.576628 0.223369 -0.01 . .
14 C 1a 0.202115 0.922242 0.775976 -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 1a 2 Mn 1a 2.60 .
1 Mn 1a 3 Mn 1a 2.46 .
1 Mn 1a 4 Mn 1a 2.48 .
1 Mn 1a 5 Mn 1a 3.55 .
1 Mn 1a 6 Fe 1a 2.55 .
1 Mn 1a 7 Fe 1a 2.69 .
1 Mn 1a 8 Fe 1a 2.68 .
1 Mn 1a 9 Fe 1a 2.50 .
1 Mn 1a 10 Fe 1a 2.48 .
1 Mn 1a 11 C 1a 2.27 .
1 Mn 1a 12 C 1a 1.97 .
1 Mn 1a 13 C 1a 1.98 .
1 Mn 1a 14 C 1a 3.46 .
2 Mn 1a 3 Mn 1a 2.47 .
2 Mn 1a 4 Mn 1a 3.55 .
2 Mn 1a 5 Mn 1a 2.49 .
2 Mn 1a 6 Fe 1a 2.50 .
2 Mn 1a 7 Fe 1a 2.65 .
2 Mn 1a 8 Fe 1a 2.71 .
2 Mn 1a 9 Fe 1a 2.55 .
2 Mn 1a 10 Fe 1a 2.47 .
2 Mn 1a 11 C 1a 3.46 .
2 Mn 1a 12 C 1a 1.99 .
2 Mn 1a 13 C 1a 1.98 .
2 Mn 1a 14 C 1a 2.25 .
3 Mn 1a 4 Mn 1a 3.58 .
3 Mn 1a 5 Mn 1a 2.50 .
3 Mn 1a 6 Fe 1a 2.65 .
3 Mn 1a 7 Fe 1a 2.51 .
3 Mn 1a 8 Fe 1a 2.57 .
3 Mn 1a 9 Fe 1a 2.70 .
3 Mn 1a 10 Fe 1a 2.61 .
3 Mn 1a 11 C 1a 1.98 .
3 Mn 1a 12 C 1a 3.48 .
3 Mn 1a 13 C 1a 2.25 .
3 Mn 1a 14 C 1a 1.98 .
4 Mn 1a 5 Mn 1a 2.57 .
4 Mn 1a 6 Fe 1a 2.56 .
4 Mn 1a 7 Fe 1a 2.53 .
4 Mn 1a 8 Fe 1a 2.65 .
4 Mn 1a 9 Fe 1a 2.65 .
4 Mn 1a 10 Fe 1a 2.48 .
4 Mn 1a 11 C 1a 2.00 .
4 Mn 1a 12 C 1a 2.00 .
4 Mn 1a 13 C 1a 2.01 .
4 Mn 1a 14 C 1a 2.03 .
5 Mn 1a 6 Fe 1a 2.66 .
5 Mn 1a 7 Fe 1a 2.65 .
5 Mn 1a 8 Fe 1a 2.54 .
5 Mn 1a 9 Fe 1a 2.55 .
5 Mn 1a 10 Fe 1a 3.56 .
5 Mn 1a 11 C 1a 2.03 .
5 Mn 1a 12 C 1a 2.01 .
5 Mn 1a 13 C 1a 2.01 .
5 Mn 1a 14 C 1a 2.01 .
6 Fe 1a 7 Fe 1a 2.70 .
6 Fe 1a 8 Fe 1a 2.67 .
6 Fe 1a 9 Fe 1a 2.60 .
6 Fe 1a 10 Fe 1a 2.69 .
6 Fe 1a 11 C 1a 2.01 .
6 Fe 1a 12 C 1a 2.68 .
6 Fe 1a 13 C 1a 3.72 .
6 Fe 1a 14 C 1a 1.96 .
7 Fe 1a 8 Fe 1a 2.61 .
7 Fe 1a 9 Fe 1a 2.67 .
7 Fe 1a 10 Fe 1a 2.58 .
7 Fe 1a 11 C 1a 2.67 .
7 Fe 1a 12 C 1a 2.02 .
7 Fe 1a 13 C 1a 1.96 .
7 Fe 1a 14 C 1a 3.73 .
8 Fe 1a 9 Fe 1a 2.68 .
8 Fe 1a 10 Fe 1a 2.52 .
8 Fe 1a 11 C 1a 3.71 .
8 Fe 1a 12 C 1a 1.96 .
8 Fe 1a 13 C 1a 2.02 .
8 Fe 1a 14 C 1a 2.66 .
9 Fe 1a 10 Fe 1a 2.66 .
9 Fe 1a 11 C 1a 1.95 .
9 Fe 1a 12 C 1a 3.72 .
9 Fe 1a 13 C 1a 2.67 .
9 Fe 1a 14 C 1a 2.02 .
10 Fe 1a 11 C 1a 1.96 .
10 Fe 1a 12 C 1a 2.29 .
10 Fe 1a 13 C 1a 3.46 .
10 Fe 1a 14 C 1a 1.97 .
11 C 1a 12 C 1a 3.30 .
11 C 1a 13 C 1a 3.09 .
11 C 1a 14 C 1a 3.00 .
12 C 1a 13 C 1a 3.00 .
12 C 1a 14 C 1a 3.09 .
13 C 1a 14 C 1a 3.31 .
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-1221847
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