Material:

Mn10C3N

ID:

MMD-2919

Explore database:

Compounds with the same formula: Mn10C3N (1 entry found)
Compounds with the same elements: Mn-C-N (9 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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Mn10C3N

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)

2.8089

b (Å)

2.8089

c (Å)

21.9552

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

150.017

Density (g/cm3)

6.635

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

48.3 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: Mn10C3N

1 entry found

Compounds with the same elements: Mn-C-N

9 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.38 μB/cell

Averaged magnetic moment

1.67 μB/atom

Magnetic polarization, Js = μ0Ms

1.82 T (= 1448.3 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 1c 0.666667 0.333333 0.949133 3.00 . .
2 Mn 1c 0.666667 0.333333 0.749578 1.90 . .
3 Mn 1c 0.666667 0.333333 0.549524 1.90 . .
4 Mn 1c 0.666667 0.333333 0.349410 1.90 . .
5 Mn 1c 0.666667 0.333333 0.148838 2.04 . .
6 Mn 1b 0.333333 0.666667 0.850632 1.95 . .
7 Mn 1b 0.333333 0.666667 0.650305 1.86 . .
8 Mn 1b 0.333333 0.666667 0.450428 1.86 . .
9 Mn 1b 0.333333 0.666667 0.250766 2.00 . .
10 Mn 1b 0.333333 0.666667 0.051097 3.00 . .
11 C 1a 0.000000 0.000000 0.799798 -0.18 . .
12 C 1a 0.000000 0.000000 0.600012 -0.18 . .
13 C 1a 0.000000 0.000000 0.400147 -0.18 . .
14 N 1a 0.000000 0.000000 0.200333 -0.08 . .
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 1c 2 Mn 1c 4.38 .
1 Mn 1c 3 Mn 1c 8.77 .
1 Mn 1c 4 Mn 1c 8.79 .
1 Mn 1c 5 Mn 1c 4.38 .
1 Mn 1c 6 Mn 1b 2.70 .
1 Mn 1c 7 Mn 1b 6.76 .
1 Mn 1c 8 Mn 1b 11.07 .
1 Mn 1c 9 Mn 1b 6.82 .
1 Mn 1c 10 Mn 1b 2.76 .
1 Mn 1c 11 C 1a 3.66 .
1 Mn 1c 12 C 1a 7.83 .
1 Mn 1c 13 C 1a 10.03 .
1 Mn 1c 14 N 1a 5.75 .
2 Mn 1c 3 Mn 1c 4.39 .
2 Mn 1c 4 Mn 1c 8.79 .
2 Mn 1c 5 Mn 1c 8.77 .
2 Mn 1c 6 Mn 1b 2.75 .
2 Mn 1c 7 Mn 1b 2.72 .
2 Mn 1c 8 Mn 1b 6.77 .
2 Mn 1c 9 Mn 1b 11.07 .
2 Mn 1c 10 Mn 1b 6.82 .
2 Mn 1c 11 C 1a 1.96 .
2 Mn 1c 12 C 1a 3.66 .
2 Mn 1c 13 C 1a 7.84 .
2 Mn 1c 14 N 1a 10.03 .
3 Mn 1c 4 Mn 1c 4.39 .
3 Mn 1c 5 Mn 1c 8.80 .
3 Mn 1c 6 Mn 1b 6.81 .
3 Mn 1c 7 Mn 1b 2.74 .
3 Mn 1c 8 Mn 1b 2.71 .
3 Mn 1c 9 Mn 1b 6.76 .
3 Mn 1c 10 Mn 1b 11.06 .
3 Mn 1c 11 C 1a 5.73 .
3 Mn 1c 12 C 1a 1.96 .
3 Mn 1c 13 C 1a 3.66 .
3 Mn 1c 14 N 1a 7.84 .
4 Mn 1c 5 Mn 1c 4.40 .
4 Mn 1c 6 Mn 1b 11.07 .
4 Mn 1c 7 Mn 1b 6.80 .
4 Mn 1c 8 Mn 1b 2.75 .
4 Mn 1c 9 Mn 1b 2.71 .
4 Mn 1c 10 Mn 1b 6.75 .
4 Mn 1c 11 C 1a 10.02 .
4 Mn 1c 12 C 1a 5.74 .
4 Mn 1c 13 C 1a 1.97 .
4 Mn 1c 14 N 1a 3.65 .
5 Mn 1c 6 Mn 1b 6.75 .
5 Mn 1c 7 Mn 1b 11.06 .
5 Mn 1c 8 Mn 1b 6.82 .
5 Mn 1c 9 Mn 1b 2.76 .
5 Mn 1c 10 Mn 1b 2.69 .
5 Mn 1c 11 C 1a 7.83 .
5 Mn 1c 12 C 1a 10.04 .
5 Mn 1c 13 C 1a 5.75 .
5 Mn 1c 14 N 1a 1.98 .
6 Mn 1b 7 Mn 1b 4.40 .
6 Mn 1b 8 Mn 1b 8.79 .
6 Mn 1b 9 Mn 1b 8.79 .
6 Mn 1b 10 Mn 1b 4.40 .
6 Mn 1b 11 C 1a 1.97 .
6 Mn 1b 12 C 1a 5.74 .
6 Mn 1b 13 C 1a 10.02 .
6 Mn 1b 14 N 1a 7.85 .
7 Mn 1b 8 Mn 1b 4.39 .
7 Mn 1b 9 Mn 1b 8.77 .
7 Mn 1b 10 Mn 1b 8.80 .
7 Mn 1b 11 C 1a 3.66 .
7 Mn 1b 12 C 1a 1.96 .
7 Mn 1b 13 C 1a 5.73 .
7 Mn 1b 14 N 1a 10.01 .
8 Mn 1b 9 Mn 1b 4.38 .
8 Mn 1b 10 Mn 1b 8.77 .
8 Mn 1b 11 C 1a 7.84 .
8 Mn 1b 12 C 1a 3.66 .
8 Mn 1b 13 C 1a 1.96 .
8 Mn 1b 14 N 1a 5.73 .
9 Mn 1b 10 Mn 1b 4.38 .
9 Mn 1b 11 C 1a 10.03 .
9 Mn 1b 12 C 1a 7.84 .
9 Mn 1b 13 C 1a 3.66 .
9 Mn 1b 14 N 1a 1.96 .
10 Mn 1b 11 C 1a 5.75 .
10 Mn 1b 12 C 1a 10.04 .
10 Mn 1b 13 C 1a 7.83 .
10 Mn 1b 14 N 1a 3.66 .
11 C 1a 12 C 1a 4.39 .
11 C 1a 13 C 1a 8.77 .
11 C 1a 14 N 1a 8.79 .
12 C 1a 13 C 1a 4.39 .
12 C 1a 14 N 1a 8.78 .
13 C 1a 14 N 1a 4.39 .
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-1222027
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