Material:

Ti2FeSe4

ID:

MMD-2384

Explore database:

Compounds with the same formula: Ti2FeSe4 (2 entries found)
Compounds with the same elements: Ti-Fe-Se (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Ti2FeSe4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

13.5311

b (Å)

3.5672

c (Å)

6.2635

α (deg.)

90.000

β (deg.)

117.466

γ (deg.)

90.000

Volume (Å3)

268.253

Density (g/cm3)

5.787

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-903.5 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: Ti2FeSe4

2 entries found

Compounds with the same elements: Ti-Fe-Se

6 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-Se system

No entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.67 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 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 Ti 4i 0.750292 0.500000 0.271297 -0.23 . .
2 Ti 4i 0.749708 0.000000 0.728703 -0.23 . .
3 Ti 4i 0.250292 0.000000 0.271297 -0.23 . .
4 Ti 4i 0.249708 0.500000 0.728703 -0.23 . .
5 Fe 2a 0.000000 0.000000 0.000000 2.68 . .
6 Fe 2a 0.500000 0.500000 -0.000000 2.68 . .
7 Se 4i 0.874529 0.500000 0.043185 0.05 . .
8 Se 4i 0.625471 0.000000 0.956815 0.05 . .
9 Se 4i 0.615830 0.500000 0.451644 0.03 . .
10 Se 4i 0.884170 0.000000 0.548356 0.03 . .
11 Se 4i 0.374529 0.000000 0.043185 0.05 . .
12 Se 4i 0.125471 0.500000 0.956815 0.05 . .
13 Se 4i 0.115830 0.000000 0.451644 0.03 . .
14 Se 4i 0.384170 0.500000 0.548356 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 Ti 4i 2 Ti 4i 3.38 .
1 Ti 4i 3 Ti 4i 7.00 .
1 Ti 4i 4 Ti 4i 6.00 .
1 Ti 4i 5 Fe 2a 4.60 .
1 Ti 4i 6 Fe 2a 3.01 .
1 Ti 4i 7 Se 4i 2.66 .
1 Ti 4i 8 Se 4i 2.62 .
1 Ti 4i 9 Se 4i 2.55 .
1 Ti 4i 10 Se 4i 2.56 .
1 Ti 4i 11 Se 4i 4.94 .
1 Ti 4i 12 Se 4i 4.91 .
1 Ti 4i 13 Se 4i 4.88 .
1 Ti 4i 14 Se 4i 4.93 .
2 Ti 4i 3 Ti 4i 6.00 .
2 Ti 4i 4 Ti 4i 7.00 .
2 Ti 4i 5 Fe 2a 3.01 .
2 Ti 4i 6 Fe 2a 4.60 .
2 Ti 4i 7 Se 4i 2.62 .
2 Ti 4i 8 Se 4i 2.66 .
2 Ti 4i 9 Se 4i 2.56 .
2 Ti 4i 10 Se 4i 2.55 .
2 Ti 4i 11 Se 4i 4.91 .
2 Ti 4i 12 Se 4i 4.94 .
2 Ti 4i 13 Se 4i 4.93 .
2 Ti 4i 14 Se 4i 4.88 .
3 Ti 4i 4 Ti 4i 3.38 .
3 Ti 4i 5 Fe 2a 3.01 .
3 Ti 4i 6 Fe 2a 4.60 .
3 Ti 4i 7 Se 4i 4.94 .
3 Ti 4i 8 Se 4i 4.91 .
3 Ti 4i 9 Se 4i 4.88 .
3 Ti 4i 10 Se 4i 4.93 .
3 Ti 4i 11 Se 4i 2.66 .
3 Ti 4i 12 Se 4i 2.62 .
3 Ti 4i 13 Se 4i 2.55 .
3 Ti 4i 14 Se 4i 2.56 .
4 Ti 4i 5 Fe 2a 4.60 .
4 Ti 4i 6 Fe 2a 3.01 .
4 Ti 4i 7 Se 4i 4.91 .
4 Ti 4i 8 Se 4i 4.94 .
4 Ti 4i 9 Se 4i 4.93 .
4 Ti 4i 10 Se 4i 4.88 .
4 Ti 4i 11 Se 4i 2.62 .
4 Ti 4i 12 Se 4i 2.66 .
4 Ti 4i 13 Se 4i 2.56 .
4 Ti 4i 14 Se 4i 2.55 .
5 Fe 2a 6 Fe 2a 7.00 .
5 Fe 2a 7 Se 4i 2.56 .
5 Fe 2a 8 Se 4i 4.95 .
5 Fe 2a 9 Se 4i 5.05 .
5 Fe 2a 10 Se 4i 2.52 .
5 Fe 2a 11 Se 4i 4.95 .
5 Fe 2a 12 Se 4i 2.56 .
5 Fe 2a 13 Se 4i 2.52 .
5 Fe 2a 14 Se 4i 5.05 .
6 Fe 2a 7 Se 4i 4.95 .
6 Fe 2a 8 Se 4i 2.56 .
6 Fe 2a 9 Se 4i 2.52 .
6 Fe 2a 10 Se 4i 5.05 .
6 Fe 2a 11 Se 4i 2.56 .
6 Fe 2a 12 Se 4i 4.95 .
6 Fe 2a 13 Se 4i 5.05 .
6 Fe 2a 14 Se 4i 2.52 .
7 Se 4i 8 Se 4i 3.63 .
7 Se 4i 9 Se 4i 3.74 .
7 Se 4i 10 Se 4i 3.58 .
7 Se 4i 11 Se 4i 7.00 .
7 Se 4i 12 Se 4i 3.68 .
7 Se 4i 13 Se 4i 3.56 .
7 Se 4i 14 Se 4i 5.89 .
8 Se 4i 9 Se 4i 3.58 .
8 Se 4i 10 Se 4i 3.74 .
8 Se 4i 11 Se 4i 3.68 .
8 Se 4i 12 Se 4i 7.00 .
8 Se 4i 13 Se 4i 5.89 .
8 Se 4i 14 Se 4i 3.56 .
9 Se 4i 10 Se 4i 3.83 .
9 Se 4i 11 Se 4i 3.56 .
9 Se 4i 12 Se 4i 5.89 .
9 Se 4i 13 Se 4i 7.00 .
9 Se 4i 14 Se 4i 3.46 .
10 Se 4i 11 Se 4i 5.89 .
10 Se 4i 12 Se 4i 3.56 .
10 Se 4i 13 Se 4i 3.46 .
10 Se 4i 14 Se 4i 7.00 .
11 Se 4i 12 Se 4i 3.63 .
11 Se 4i 13 Se 4i 3.74 .
11 Se 4i 14 Se 4i 3.58 .
12 Se 4i 13 Se 4i 3.58 .
12 Se 4i 14 Se 4i 3.74 .
13 Se 4i 14 Se 4i 3.83 .
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-5090
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