Material:

Mn(CN)2

ID:

MMD-2941

Explore database:

Compounds with the same formula: Mn(CN)2 (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

cubic

Space group number

215

Hermann-Mauguin

P-43m

Hall

P -4 2 3

Point group

-43m

Structure data:

Normalized formula

Mn(CN)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.1178

b (Å)

6.1178

c (Å)

6.1178

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

228.975

Density (g/cm3)

1.552

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

256.1 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: Mn(CN)2

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

10.00 μB/cell

Averaged magnetic moment

1.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.51 T (= 405.8 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 0.000000 0.000000 0.000000 3.68 . .
2 Mn 1b 0.500000 0.500000 0.500000 3.88 . .
3 C 4e 0.803732 0.803732 0.196268 0.02 . .
4 C 4e 0.803732 0.196268 0.803732 0.02 . .
5 C 4e 0.196268 0.803732 0.803732 0.02 . .
6 C 4e 0.196268 0.196268 0.196268 0.02 . .
7 N 4e 0.693157 0.693157 0.306843 0.03 . .
8 N 4e 0.693157 0.306843 0.693157 0.03 . .
9 N 4e 0.306843 0.693157 0.693157 0.03 . .
10 N 4e 0.306843 0.306843 0.306843 0.03 . .
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 1b 5.30 .
1 Mn 1a 3 C 4e 2.08 .
1 Mn 1a 4 C 4e 2.08 .
1 Mn 1a 5 C 4e 2.08 .
1 Mn 1a 6 C 4e 2.08 .
1 Mn 1a 7 N 4e 3.25 .
1 Mn 1a 8 N 4e 3.25 .
1 Mn 1a 9 N 4e 3.25 .
1 Mn 1a 10 N 4e 3.25 .
2 Mn 1b 3 C 4e 3.22 .
2 Mn 1b 4 C 4e 3.22 .
2 Mn 1b 5 C 4e 3.22 .
2 Mn 1b 6 C 4e 3.22 .
2 Mn 1b 7 N 4e 2.05 .
2 Mn 1b 8 N 4e 2.05 .
2 Mn 1b 9 N 4e 2.05 .
2 Mn 1b 10 N 4e 2.05 .
3 C 4e 4 C 4e 3.40 .
3 C 4e 5 C 4e 3.40 .
3 C 4e 6 C 4e 3.40 .
3 C 4e 7 N 4e 1.17 .
3 C 4e 8 N 4e 4.35 .
3 C 4e 9 N 4e 4.35 .
3 C 4e 10 N 4e 4.35 .
4 C 4e 5 C 4e 3.40 .
4 C 4e 6 C 4e 3.40 .
4 C 4e 7 N 4e 4.35 .
4 C 4e 8 N 4e 1.17 .
4 C 4e 9 N 4e 4.35 .
4 C 4e 10 N 4e 4.35 .
5 C 4e 6 C 4e 3.40 .
5 C 4e 7 N 4e 4.35 .
5 C 4e 8 N 4e 4.35 .
5 C 4e 9 N 4e 1.17 .
5 C 4e 10 N 4e 4.35 .
6 C 4e 7 N 4e 4.35 .
6 C 4e 8 N 4e 4.35 .
6 C 4e 9 N 4e 4.35 .
6 C 4e 10 N 4e 1.17 .
7 N 4e 8 N 4e 3.34 .
7 N 4e 9 N 4e 3.34 .
7 N 4e 10 N 4e 3.34 .
8 N 4e 9 N 4e 3.34 .
8 N 4e 10 N 4e 3.34 .
9 N 4e 10 N 4e 3.34 .
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-1245492
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