Material:

FeCN2

ID:

MMD-2394

Explore database:

Compounds with the same formula: FeCN2 (1 entry found)
Compounds with the same elements: Fe-C-N (6 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

FeCN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.1644

b (Å)

3.1644

c (Å)

9.7018

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

84.130

Density (g/cm3)

3.784

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

209.8 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: FeCN2

1 entry found

Compounds with the same elements: Fe-C-N

6 entries found

Binary compounds in Fe-C system

19 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.94 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

1.10 T (= 875.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.80 MJ/m3 (= -0.42 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.92

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.500000 3.36 . .
2 Fe 2a 0.000000 0.000000 0.000000 3.36 . .
3 C 2d 0.333333 0.666667 0.750000 0.02 . .
4 C 2d 0.666667 0.333333 0.250000 0.02 . .
5 N 4f 0.666667 0.333333 0.122578 0.08 . .
6 N 4f 0.333333 0.666667 0.622578 0.08 . .
7 N 4f 0.333333 0.666667 0.877422 0.08 . .
8 N 4f 0.666667 0.333333 0.377422 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 Fe 2a 2 Fe 2a 4.85 .
1 Fe 2a 3 C 2d 3.04 .
1 Fe 2a 4 C 2d 3.04 .
1 Fe 2a 5 N 4f 4.09 .
1 Fe 2a 6 N 4f 2.18 .
1 Fe 2a 7 N 4f 4.09 .
1 Fe 2a 8 N 4f 2.18 .
2 Fe 2a 3 C 2d 3.04 .
2 Fe 2a 4 C 2d 3.04 .
2 Fe 2a 5 N 4f 2.18 .
2 Fe 2a 6 N 4f 4.09 .
2 Fe 2a 7 N 4f 2.18 .
2 Fe 2a 8 N 4f 4.09 .
3 C 2d 4 C 2d 5.18 .
3 C 2d 5 N 4f 4.05 .
3 C 2d 6 N 4f 1.24 .
3 C 2d 7 N 4f 1.24 .
3 C 2d 8 N 4f 4.05 .
4 C 2d 5 N 4f 1.24 .
4 C 2d 6 N 4f 4.05 .
4 C 2d 7 N 4f 4.05 .
4 C 2d 8 N 4f 1.24 .
5 N 4f 6 N 4f 5.18 .
5 N 4f 7 N 4f 3.00 .
5 N 4f 8 N 4f 2.47 .
6 N 4f 7 N 4f 2.47 .
6 N 4f 8 N 4f 3.00 .
7 N 4f 8 N 4f 5.18 .
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) = (22, 22, 6) 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-567933
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