Material:

Mn2Fe(CN)6

ID:

MMD-3559

Explore database:

Compounds with the same formula: Mn2Fe(CN)6 (1 entry found)
Compounds with the same elements: Mn-Fe-C-N (1 entry 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

162

Hermann-Mauguin

P-31m

Hall

-P 3 2

Point group

-3m

Structure data:

Normalized formula

Mn2Fe(CN)6

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0367

b (Å)

6.0367

c (Å)

6.4280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

202.862

Density (g/cm3)

2.634

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

115.6 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn2Fe(CN)6

1 entry found

Compounds with the same elements: Mn-Fe-C-N

1 entry found

Ternary compounds in Mn-Fe-C system

3 entries found

Ternary compounds in Mn-Fe-N system

15 entries found

Ternary compounds in Mn-C-N system

9 entries found

Ternary compounds in Fe-C-N system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.00 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.32 MJ/m3 (= -0.41 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.11

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2d 0.333333 0.666667 0.500000 4.15 . .
2 Mn 2d 0.666667 0.333333 0.500000 4.15 . .
3 Fe 1a 0.000000 0.000000 0.000000 0.14 . .
4 C 6k 0.000000 0.757258 0.821097 0.03 . .
5 C 6k 0.242742 0.000000 0.178903 0.03 . .
6 C 6k 0.000000 0.242742 0.178903 0.03 . .
7 C 6k 0.242742 0.242742 0.821097 0.03 . .
8 C 6k 0.757258 0.757258 0.178903 0.03 . .
9 C 6k 0.757258 0.000000 0.821097 0.03 . .
10 N 6k 0.617617 0.000000 0.690939 0.00 . .
11 N 6k 0.000000 0.382383 0.309061 0.00 . .
12 N 6k 0.617617 0.617617 0.309061 0.00 . .
13 N 6k 0.000000 0.617617 0.690939 0.00 . .
14 N 6k 0.382383 0.000000 0.309061 0.00 . .
15 N 6k 0.382383 0.382383 0.690939 0.00 . .
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 2d 2 Mn 2d 3.49 .
1 Mn 2d 3 Fe 1a 4.74 .
1 Mn 2d 4 C 6k 3.12 .
1 Mn 2d 5 C 6k 3.12 .
1 Mn 2d 6 C 6k 3.12 .
1 Mn 2d 7 C 6k 3.12 .
1 Mn 2d 8 C 6k 3.12 .
1 Mn 2d 9 C 6k 3.12 .
1 Mn 2d 10 N 6k 2.25 .
1 Mn 2d 11 N 6k 2.25 .
1 Mn 2d 12 N 6k 2.25 .
1 Mn 2d 13 N 6k 2.25 .
1 Mn 2d 14 N 6k 2.25 .
1 Mn 2d 15 N 6k 2.25 .
2 Mn 2d 3 Fe 1a 4.74 .
2 Mn 2d 4 C 6k 3.12 .
2 Mn 2d 5 C 6k 3.12 .
2 Mn 2d 6 C 6k 3.12 .
2 Mn 2d 7 C 6k 3.12 .
2 Mn 2d 8 C 6k 3.12 .
2 Mn 2d 9 C 6k 3.12 .
2 Mn 2d 10 N 6k 2.25 .
2 Mn 2d 11 N 6k 2.25 .
2 Mn 2d 12 N 6k 2.25 .
2 Mn 2d 13 N 6k 2.25 .
2 Mn 2d 14 N 6k 2.25 .
2 Mn 2d 15 N 6k 2.25 .
3 Fe 1a 4 C 6k 1.86 .
3 Fe 1a 5 C 6k 1.86 .
3 Fe 1a 6 C 6k 1.86 .
3 Fe 1a 7 C 6k 1.86 .
3 Fe 1a 8 C 6k 1.86 .
3 Fe 1a 9 C 6k 1.86 .
3 Fe 1a 10 N 6k 3.05 .
3 Fe 1a 11 N 6k 3.05 .
3 Fe 1a 12 N 6k 3.05 .
3 Fe 1a 13 N 6k 3.05 .
3 Fe 1a 14 N 6k 3.05 .
3 Fe 1a 15 N 6k 3.05 .
4 C 6k 5 C 6k 2.73 .
4 C 6k 6 C 6k 3.73 .
4 C 6k 7 C 6k 2.54 .
4 C 6k 8 C 6k 2.73 .
4 C 6k 9 C 6k 2.54 .
4 C 6k 10 N 6k 3.36 .
4 C 6k 11 N 6k 3.87 .
4 C 6k 12 N 6k 3.73 .
4 C 6k 13 N 6k 1.19 .
4 C 6k 14 N 6k 3.73 .
4 C 6k 15 N 6k 3.36 .
5 C 6k 6 C 6k 2.54 .
5 C 6k 7 C 6k 2.73 .
5 C 6k 8 C 6k 2.54 .
5 C 6k 9 C 6k 3.73 .
5 C 6k 10 N 6k 3.87 .
5 C 6k 11 N 6k 3.36 .
5 C 6k 12 N 6k 3.36 .
5 C 6k 13 N 6k 3.73 .
5 C 6k 14 N 6k 1.19 .
5 C 6k 15 N 6k 3.73 .
6 C 6k 7 C 6k 2.73 .
6 C 6k 8 C 6k 2.54 .
6 C 6k 9 C 6k 2.73 .
6 C 6k 10 N 6k 3.73 .
6 C 6k 11 N 6k 1.19 .
6 C 6k 12 N 6k 3.36 .
6 C 6k 13 N 6k 3.87 .
6 C 6k 14 N 6k 3.36 .
6 C 6k 15 N 6k 3.73 .
7 C 6k 8 C 6k 3.73 .
7 C 6k 9 C 6k 2.54 .
7 C 6k 10 N 6k 3.36 .
7 C 6k 11 N 6k 3.73 .
7 C 6k 12 N 6k 3.87 .
7 C 6k 13 N 6k 3.36 .
7 C 6k 14 N 6k 3.73 .
7 C 6k 15 N 6k 1.19 .
8 C 6k 9 C 6k 2.73 .
8 C 6k 10 N 6k 3.73 .
8 C 6k 11 N 6k 3.36 .
8 C 6k 12 N 6k 1.19 .
8 C 6k 13 N 6k 3.73 .
8 C 6k 14 N 6k 3.36 .
8 C 6k 15 N 6k 3.87 .
9 C 6k 10 N 6k 1.19 .
9 C 6k 11 N 6k 3.73 .
9 C 6k 12 N 6k 3.73 .
9 C 6k 13 N 6k 3.36 .
9 C 6k 14 N 6k 3.87 .
9 C 6k 15 N 6k 3.36 .
10 N 6k 11 N 6k 3.37 .
10 N 6k 12 N 6k 3.37 .
10 N 6k 13 N 6k 3.26 .
10 N 6k 14 N 6k 2.84 .
10 N 6k 15 N 6k 3.26 .
11 N 6k 12 N 6k 3.26 .
11 N 6k 13 N 6k 2.84 .
11 N 6k 14 N 6k 3.26 .
11 N 6k 15 N 6k 3.37 .
12 N 6k 13 N 6k 3.37 .
12 N 6k 14 N 6k 3.26 .
12 N 6k 15 N 6k 2.84 .
13 N 6k 14 N 6k 3.37 .
13 N 6k 15 N 6k 3.26 .
14 N 6k 15 N 6k 3.37 .
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) = (12, 12, 10) 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-567650
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