Material:

Mn3Fe9C4

ID:

MMD-2584

Explore database:

Compounds with the same formula: Mn3Fe9C4 (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

Mn3Fe9C4

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)

4.4572

b (Å)

5.0168

c (Å)

6.7436

α (deg.)

89.992

β (deg.)

91.001

γ (deg.)

90.046

Volume (Å3)

150.771

Density (g/cm3)

7.880

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

13.1 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: Mn3Fe9C4

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

16.96 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.31 T (= 1042.5 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 0.669879 0.677877 0.934988 1.24 . .
2 Mn 1a 0.836636 0.181661 0.563009 1.02 . .
3 Mn 1a 0.337173 0.321774 0.430664 -0.76 . .
4 Fe 1a 0.168580 0.824438 0.072117 1.54 . .
5 Fe 1a 0.324449 0.319358 0.065553 1.73 . .
6 Fe 1a 0.169372 0.820858 0.437741 1.73 . .
7 Fe 1a 0.670064 0.678113 0.568230 1.48 . .
8 Fe 1a 0.827320 0.176029 0.928617 1.60 . .
9 Fe 1a 0.163879 0.536945 0.747973 1.72 . .
10 Fe 1a 0.335746 0.039040 0.749917 1.82 . .
11 Fe 1a 0.834567 0.459632 0.248474 1.71 . .
12 Fe 1a 0.661269 0.963804 0.251079 1.68 . .
13 C 1a 0.933722 0.879335 0.749368 -0.10 . .
14 C 1a 0.568032 0.380997 0.750534 -0.09 . .
15 C 1a 0.065007 0.120871 0.256881 -0.07 . .
16 C 1a 0.434306 0.619269 0.244855 -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 3.62 .
1 Mn 1a 3 Mn 1a 4.09 .
1 Mn 1a 4 Fe 1a 2.50 .
1 Mn 1a 5 Fe 1a 2.53 .
1 Mn 1a 6 Fe 1a 4.06 .
1 Mn 1a 7 Fe 1a 2.47 .
1 Mn 1a 8 Fe 1a 2.60 .
1 Mn 1a 9 Fe 1a 2.65 .
1 Mn 1a 10 Fe 1a 2.65 .
1 Mn 1a 11 Fe 1a 2.48 .
1 Mn 1a 12 Fe 1a 2.57 .
1 Mn 1a 13 C 1a 2.01 .
1 Mn 1a 14 C 1a 1.99 .
1 Mn 1a 15 C 1a 3.55 .
1 Mn 1a 16 C 1a 2.37 .
2 Mn 1a 3 Mn 1a 2.49 .
2 Mn 1a 4 Fe 1a 4.07 .
2 Mn 1a 5 Fe 1a 4.05 .
2 Mn 1a 6 Fe 1a 2.50 .
2 Mn 1a 7 Fe 1a 2.60 .
2 Mn 1a 8 Fe 1a 2.47 .
2 Mn 1a 9 Fe 1a 2.61 .
2 Mn 1a 10 Fe 1a 2.64 .
2 Mn 1a 11 Fe 1a 2.54 .
2 Mn 1a 12 Fe 1a 2.48 .
2 Mn 1a 13 C 1a 2.01 .
2 Mn 1a 14 C 1a 2.02 .
2 Mn 1a 15 C 1a 2.34 .
2 Mn 1a 16 C 1a 3.54 .
3 Mn 1a 4 Fe 1a 3.55 .
3 Mn 1a 5 Fe 1a 2.46 .
3 Mn 1a 6 Fe 1a 2.61 .
3 Mn 1a 7 Fe 1a 2.49 .
3 Mn 1a 8 Fe 1a 4.04 .
3 Mn 1a 9 Fe 1a 2.53 .
3 Mn 1a 10 Fe 1a 2.58 .
3 Mn 1a 11 Fe 1a 2.63 .
3 Mn 1a 12 Fe 1a 2.62 .
3 Mn 1a 13 C 1a 3.59 .
3 Mn 1a 14 C 1a 2.39 .
3 Mn 1a 15 C 1a 1.95 .
3 Mn 1a 16 C 1a 2.00 .
4 Fe 1a 5 Fe 1a 2.58 .
4 Fe 1a 6 Fe 1a 2.47 .
4 Fe 1a 7 Fe 1a 4.06 .
4 Fe 1a 8 Fe 1a 2.51 .
4 Fe 1a 9 Fe 1a 2.62 .
4 Fe 1a 10 Fe 1a 2.55 .
4 Fe 1a 11 Fe 1a 2.65 .
4 Fe 1a 12 Fe 1a 2.58 .
4 Fe 1a 13 C 1a 2.41 .
4 Fe 1a 14 C 1a 3.60 .
4 Fe 1a 15 C 1a 2.00 .
4 Fe 1a 16 C 1a 1.94 .
5 Fe 1a 6 Fe 1a 3.62 .
5 Fe 1a 7 Fe 1a 4.11 .
5 Fe 1a 8 Fe 1a 2.49 .
5 Fe 1a 9 Fe 1a 2.50 .
5 Fe 1a 10 Fe 1a 2.55 .
5 Fe 1a 11 Fe 1a 2.62 .
5 Fe 1a 12 Fe 1a 2.63 .
5 Fe 1a 13 C 1a 3.51 .
5 Fe 1a 14 C 1a 2.42 .
5 Fe 1a 15 C 1a 2.01 .
5 Fe 1a 16 C 1a 1.99 .
6 Fe 1a 7 Fe 1a 2.49 .
6 Fe 1a 8 Fe 1a 4.08 .
6 Fe 1a 9 Fe 1a 2.53 .
6 Fe 1a 10 Fe 1a 2.47 .
6 Fe 1a 11 Fe 1a 2.66 .
6 Fe 1a 12 Fe 1a 2.65 .
6 Fe 1a 13 C 1a 2.38 .
6 Fe 1a 14 C 1a 3.51 .
6 Fe 1a 15 C 1a 1.99 .
6 Fe 1a 16 C 1a 2.04 .
7 Fe 1a 8 Fe 1a 3.55 .
7 Fe 1a 9 Fe 1a 2.59 .
7 Fe 1a 10 Fe 1a 2.66 .
7 Fe 1a 11 Fe 1a 2.54 .
7 Fe 1a 12 Fe 1a 2.57 .
7 Fe 1a 13 C 1a 1.96 .
7 Fe 1a 14 C 1a 1.99 .
7 Fe 1a 15 C 1a 3.54 .
7 Fe 1a 16 C 1a 2.42 .
8 Fe 1a 9 Fe 1a 2.66 .
8 Fe 1a 10 Fe 1a 2.58 .
8 Fe 1a 11 Fe 1a 2.58 .
8 Fe 1a 12 Fe 1a 2.54 .
8 Fe 1a 13 C 1a 1.98 .
8 Fe 1a 14 C 1a 1.95 .
8 Fe 1a 15 C 1a 2.45 .
8 Fe 1a 16 C 1a 3.56 .
9 Fe 1a 10 Fe 1a 2.61 .
9 Fe 1a 11 Fe 1a 3.67 .
9 Fe 1a 12 Fe 1a 4.54 .
9 Fe 1a 13 C 1a 2.00 .
9 Fe 1a 14 C 1a 1.96 .
9 Fe 1a 15 C 1a 3.93 .
9 Fe 1a 16 C 1a 3.57 .
10 Fe 1a 11 Fe 1a 4.52 .
10 Fe 1a 12 Fe 1a 3.67 .
10 Fe 1a 13 C 1a 1.96 .
10 Fe 1a 14 C 1a 2.00 .
10 Fe 1a 15 C 1a 3.54 .
10 Fe 1a 16 C 1a 3.96 .
11 Fe 1a 12 Fe 1a 2.60 .
11 Fe 1a 13 C 1a 4.00 .
11 Fe 1a 14 C 1a 3.56 .
11 Fe 1a 15 C 1a 1.99 .
11 Fe 1a 16 C 1a 1.96 .
12 Fe 1a 13 C 1a 3.58 .
12 Fe 1a 14 C 1a 3.99 .
12 Fe 1a 15 C 1a 1.96 .
12 Fe 1a 16 C 1a 2.00 .
13 C 1a 14 C 1a 2.98 .
13 C 1a 15 C 1a 3.59 .
13 C 1a 16 C 1a 4.19 .
14 C 1a 15 C 1a 4.19 .
14 C 1a 16 C 1a 3.60 .
15 C 1a 16 C 1a 2.99 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1221888
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: