Material:

Fe4Se3N2

ID:

MMD-2327

Explore database:

Compounds with the same formula: Fe4Se3N2 (3 entries found)
Compounds with the same elements: Fe-Se-N (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

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Fe4Se3N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.5757

b (Å)

11.8232

c (Å)

3.1134

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

242.051

Density (g/cm3)

6.699

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

129.1 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: Fe4Se3N2

3 entries found

Compounds with the same elements: Fe-Se-N

3 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Se-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.82 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 Fe 4g 0.500000 0.690768 0.934523 0.41 . .
2 Fe 4g 0.500000 0.309232 0.065477 0.41 . .
3 Fe 4g 0.000000 0.190768 0.565477 0.41 . .
4 Fe 4g 0.000000 0.809232 0.434523 0.41 . .
5 Fe 4g 0.500000 0.796883 0.636687 0.23 . .
6 Fe 4g 0.500000 0.203117 0.363313 0.23 . .
7 Fe 4g 0.000000 0.296883 0.863313 0.23 . .
8 Fe 4g 0.000000 0.703117 0.136687 0.23 . .
9 Se 2a 0.500000 0.500000 0.500000 0.00 . .
10 Se 2a 0.000000 0.000000 0.000000 0.00 . .
11 Se 4g 0.500000 0.862691 0.277788 -0.01 . .
12 Se 4g 0.500000 0.137309 0.722212 -0.01 . .
13 Se 4g 0.000000 0.362691 0.222212 -0.01 . .
14 Se 4g 0.000000 0.637309 0.777788 -0.01 . .
15 N 4g 0.500000 0.598240 0.078805 -0.03 . .
16 N 4g 0.500000 0.401760 0.921195 -0.03 . .
17 N 4g 0.000000 0.098240 0.421195 -0.03 . .
18 N 4g 0.000000 0.901760 0.578805 -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 Fe 4g 2 Fe 4g 4.53 .
1 Fe 4g 3 Fe 4g 6.86 .
1 Fe 4g 4 Fe 4g 3.90 .
1 Fe 4g 5 Fe 4g 1.56 .
1 Fe 4g 6 Fe 4g 5.92 .
1 Fe 4g 7 Fe 4g 5.70 .
1 Fe 4g 8 Fe 4g 3.35 .
1 Fe 4g 9 Se 2a 2.63 .
1 Fe 4g 10 Se 2a 4.92 .
1 Fe 4g 11 Se 4g 2.30 .
1 Fe 4g 12 Se 4g 5.32 .
1 Fe 4g 13 Se 4g 5.16 .
1 Fe 4g 14 Se 4g 3.38 .
1 Fe 4g 15 N 4g 1.18 .
1 Fe 4g 16 N 4g 3.42 .
1 Fe 4g 17 N 4g 6.03 .
1 Fe 4g 18 N 4g 4.27 .
2 Fe 4g 3 Fe 4g 3.90 .
2 Fe 4g 4 Fe 4g 6.86 .
2 Fe 4g 5 Fe 4g 5.92 .
2 Fe 4g 6 Fe 4g 1.56 .
2 Fe 4g 7 Fe 4g 3.35 .
2 Fe 4g 8 Fe 4g 5.70 .
2 Fe 4g 9 Se 2a 2.63 .
2 Fe 4g 10 Se 2a 4.92 .
2 Fe 4g 11 Se 4g 5.32 .
2 Fe 4g 12 Se 4g 2.30 .
2 Fe 4g 13 Se 4g 3.38 .
2 Fe 4g 14 Se 4g 5.16 .
2 Fe 4g 15 N 4g 3.42 .
2 Fe 4g 16 N 4g 1.18 .
2 Fe 4g 17 N 4g 4.27 .
2 Fe 4g 18 N 4g 6.03 .
3 Fe 4g 4 Fe 4g 4.53 .
3 Fe 4g 5 Fe 4g 5.70 .
3 Fe 4g 6 Fe 4g 3.35 .
3 Fe 4g 7 Fe 4g 1.56 .
3 Fe 4g 8 Fe 4g 5.92 .
3 Fe 4g 9 Se 2a 4.92 .
3 Fe 4g 10 Se 2a 2.63 .
3 Fe 4g 11 Se 4g 5.16 .
3 Fe 4g 12 Se 4g 3.38 .
3 Fe 4g 13 Se 4g 2.30 .
3 Fe 4g 14 Se 4g 5.32 .
3 Fe 4g 15 N 4g 6.03 .
3 Fe 4g 16 N 4g 4.27 .
3 Fe 4g 17 N 4g 1.18 .
3 Fe 4g 18 N 4g 3.42 .
4 Fe 4g 5 Fe 4g 3.35 .
4 Fe 4g 6 Fe 4g 5.70 .
4 Fe 4g 7 Fe 4g 5.92 .
4 Fe 4g 8 Fe 4g 1.56 .
4 Fe 4g 9 Se 2a 4.92 .
4 Fe 4g 10 Se 2a 2.63 .
4 Fe 4g 11 Se 4g 3.38 .
4 Fe 4g 12 Se 4g 5.16 .
4 Fe 4g 13 Se 4g 5.32 .
4 Fe 4g 14 Se 4g 2.30 .
4 Fe 4g 15 N 4g 4.27 .
4 Fe 4g 16 N 4g 6.03 .
4 Fe 4g 17 N 4g 3.42 .
4 Fe 4g 18 N 4g 1.18 .
5 Fe 4g 6 Fe 4g 4.88 .
5 Fe 4g 7 Fe 4g 6.80 .
5 Fe 4g 8 Fe 4g 3.80 .
5 Fe 4g 9 Se 2a 3.54 .
5 Fe 4g 10 Se 2a 4.23 .
5 Fe 4g 11 Se 4g 1.36 .
5 Fe 4g 12 Se 4g 4.03 .
5 Fe 4g 13 Se 4g 6.23 .
5 Fe 4g 14 Se 4g 3.82 .
5 Fe 4g 15 N 4g 2.72 .
5 Fe 4g 16 N 4g 4.75 .
5 Fe 4g 17 N 4g 4.89 .
5 Fe 4g 18 N 4g 3.52 .
6 Fe 4g 7 Fe 4g 3.80 .
6 Fe 4g 8 Fe 4g 6.80 .
6 Fe 4g 9 Se 2a 3.54 .
6 Fe 4g 10 Se 2a 4.23 .
6 Fe 4g 11 Se 4g 4.03 .
6 Fe 4g 12 Se 4g 1.36 .
6 Fe 4g 13 Se 4g 3.82 .
6 Fe 4g 14 Se 4g 6.23 .
6 Fe 4g 15 N 4g 4.75 .
6 Fe 4g 16 N 4g 2.72 .
6 Fe 4g 17 N 4g 3.52 .
6 Fe 4g 18 N 4g 4.89 .
7 Fe 4g 8 Fe 4g 4.88 .
7 Fe 4g 9 Se 2a 4.23 .
7 Fe 4g 10 Se 2a 3.54 .
7 Fe 4g 11 Se 4g 6.23 .
7 Fe 4g 12 Se 4g 3.82 .
7 Fe 4g 13 Se 4g 1.36 .
7 Fe 4g 14 Se 4g 4.03 .
7 Fe 4g 15 N 4g 4.89 .
7 Fe 4g 16 N 4g 3.52 .
7 Fe 4g 17 N 4g 2.72 .
7 Fe 4g 18 N 4g 4.75 .
8 Fe 4g 9 Se 2a 4.23 .
8 Fe 4g 10 Se 2a 3.54 .
8 Fe 4g 11 Se 4g 3.82 .
8 Fe 4g 12 Se 4g 6.23 .
8 Fe 4g 13 Se 4g 4.03 .
8 Fe 4g 14 Se 4g 1.36 .
8 Fe 4g 15 N 4g 3.52 .
8 Fe 4g 16 N 4g 4.89 .
8 Fe 4g 17 N 4g 4.75 .
8 Fe 4g 18 N 4g 2.72 .
9 Se 2a 10 Se 2a 6.94 .
9 Se 2a 11 Se 4g 4.34 .
9 Se 2a 12 Se 4g 4.34 .
9 Se 2a 13 Se 4g 3.77 .
9 Se 2a 14 Se 4g 3.77 .
9 Se 2a 15 N 4g 1.75 .
9 Se 2a 16 N 4g 1.75 .
9 Se 2a 17 N 4g 5.78 .
9 Se 2a 18 N 4g 5.78 .
10 Se 2a 11 Se 4g 3.77 .
10 Se 2a 12 Se 4g 3.77 .
10 Se 2a 13 Se 4g 4.34 .
10 Se 2a 14 Se 4g 4.34 .
10 Se 2a 15 N 4g 5.78 .
10 Se 2a 16 N 4g 5.78 .
10 Se 2a 17 N 4g 1.75 .
10 Se 2a 18 N 4g 1.75 .
11 Se 4g 12 Se 4g 3.53 .
11 Se 4g 13 Se 4g 6.77 .
11 Se 4g 14 Se 4g 4.51 .
11 Se 4g 15 N 4g 3.19 .
11 Se 4g 16 N 4g 5.56 .
11 Se 4g 17 N 4g 4.33 .
11 Se 4g 18 N 4g 3.45 .
12 Se 4g 13 Se 4g 4.51 .
12 Se 4g 14 Se 4g 6.77 .
12 Se 4g 15 N 4g 5.56 .
12 Se 4g 16 N 4g 3.19 .
12 Se 4g 17 N 4g 3.45 .
12 Se 4g 18 N 4g 4.33 .
13 Se 4g 14 Se 4g 3.53 .
13 Se 4g 15 N 4g 4.33 .
13 Se 4g 16 N 4g 3.45 .
13 Se 4g 17 N 4g 3.19 .
13 Se 4g 18 N 4g 5.56 .
14 Se 4g 15 N 4g 3.45 .
14 Se 4g 16 N 4g 4.33 .
14 Se 4g 17 N 4g 5.56 .
14 Se 4g 18 N 4g 3.19 .
15 N 4g 16 N 4g 2.37 .
15 N 4g 17 N 4g 6.85 .
15 N 4g 18 N 4g 5.11 .
16 N 4g 17 N 4g 5.11 .
16 N 4g 18 N 4g 6.85 .
17 N 4g 18 N 4g 2.37 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1247160
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