Material:

TiFeSe

ID:

MMD-2436

Explore database:

Compounds with the same formula: TiFeSe (1 entry 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

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

TiFeSe

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.6193

b (Å)

5.6193

c (Å)

5.6193

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

177.440

Density (g/cm3)

6.838

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-578.6 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: TiFeSe

1 entry 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 4b 0.000000 0.000000 0.500000 0.00 . .
2 Ti 4b 0.000000 0.500000 0.000000 0.00 . .
3 Ti 4b 0.500000 0.000000 0.000000 0.00 . .
4 Ti 4b 0.500000 0.500000 0.500000 0.00 . .
5 Fe 4d 0.750000 0.750000 0.750000 -0.00 . .
6 Fe 4d 0.750000 0.250000 0.250000 -0.00 . .
7 Fe 4d 0.250000 0.750000 0.250000 -0.00 . .
8 Fe 4d 0.250000 0.250000 0.750000 -0.00 . .
9 Se 4a 0.000000 0.000000 0.000000 -0.00 . .
10 Se 4a 0.000000 0.500000 0.500000 -0.00 . .
11 Se 4a 0.500000 0.000000 0.500000 -0.00 . .
12 Se 4a 0.500000 0.500000 0.000000 -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 Ti 4b 2 Ti 4b 3.97 .
1 Ti 4b 3 Ti 4b 3.97 .
1 Ti 4b 4 Ti 4b 3.97 .
1 Ti 4b 5 Fe 4d 2.43 .
1 Ti 4b 6 Fe 4d 2.43 .
1 Ti 4b 7 Fe 4d 2.43 .
1 Ti 4b 8 Fe 4d 2.43 .
1 Ti 4b 9 Se 4a 2.81 .
1 Ti 4b 10 Se 4a 2.81 .
1 Ti 4b 11 Se 4a 2.81 .
1 Ti 4b 12 Se 4a 4.87 .
2 Ti 4b 3 Ti 4b 3.97 .
2 Ti 4b 4 Ti 4b 3.97 .
2 Ti 4b 5 Fe 4d 2.43 .
2 Ti 4b 6 Fe 4d 2.43 .
2 Ti 4b 7 Fe 4d 2.43 .
2 Ti 4b 8 Fe 4d 2.43 .
2 Ti 4b 9 Se 4a 2.81 .
2 Ti 4b 10 Se 4a 2.81 .
2 Ti 4b 11 Se 4a 4.87 .
2 Ti 4b 12 Se 4a 2.81 .
3 Ti 4b 4 Ti 4b 3.97 .
3 Ti 4b 5 Fe 4d 2.43 .
3 Ti 4b 6 Fe 4d 2.43 .
3 Ti 4b 7 Fe 4d 2.43 .
3 Ti 4b 8 Fe 4d 2.43 .
3 Ti 4b 9 Se 4a 2.81 .
3 Ti 4b 10 Se 4a 4.87 .
3 Ti 4b 11 Se 4a 2.81 .
3 Ti 4b 12 Se 4a 2.81 .
4 Ti 4b 5 Fe 4d 2.43 .
4 Ti 4b 6 Fe 4d 2.43 .
4 Ti 4b 7 Fe 4d 2.43 .
4 Ti 4b 8 Fe 4d 2.43 .
4 Ti 4b 9 Se 4a 4.87 .
4 Ti 4b 10 Se 4a 2.81 .
4 Ti 4b 11 Se 4a 2.81 .
4 Ti 4b 12 Se 4a 2.81 .
5 Fe 4d 6 Fe 4d 3.97 .
5 Fe 4d 7 Fe 4d 3.97 .
5 Fe 4d 8 Fe 4d 3.97 .
5 Fe 4d 9 Se 4a 2.43 .
5 Fe 4d 10 Se 4a 2.43 .
5 Fe 4d 11 Se 4a 2.43 .
5 Fe 4d 12 Se 4a 2.43 .
6 Fe 4d 7 Fe 4d 3.97 .
6 Fe 4d 8 Fe 4d 3.97 .
6 Fe 4d 9 Se 4a 2.43 .
6 Fe 4d 10 Se 4a 2.43 .
6 Fe 4d 11 Se 4a 2.43 .
6 Fe 4d 12 Se 4a 2.43 .
7 Fe 4d 8 Fe 4d 3.97 .
7 Fe 4d 9 Se 4a 2.43 .
7 Fe 4d 10 Se 4a 2.43 .
7 Fe 4d 11 Se 4a 2.43 .
7 Fe 4d 12 Se 4a 2.43 .
8 Fe 4d 9 Se 4a 2.43 .
8 Fe 4d 10 Se 4a 2.43 .
8 Fe 4d 11 Se 4a 2.43 .
8 Fe 4d 12 Se 4a 2.43 .
9 Se 4a 10 Se 4a 3.97 .
9 Se 4a 11 Se 4a 3.97 .
9 Se 4a 12 Se 4a 3.97 .
10 Se 4a 11 Se 4a 3.97 .
10 Se 4a 12 Se 4a 3.97 .
11 Se 4a 12 Se 4a 3.97 .
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-961660
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