Material:

Ti5CoSe10

ID:

MMD-1853

Explore database:

Compounds with the same formula: Ti5CoSe10 (1 entry found)
Compounds with the same elements: Ti-Co-Se (2 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Ti5CoSe10

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

6.1486

b (Å)

7.0170

c (Å)

8.6257

α (deg.)

107.116

β (deg.)

110.846

γ (deg.)

90.011

Volume (Å3)

330.086

Density (g/cm3)

5.473

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1036.8 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: Ti5CoSe10

1 entry found

Compounds with the same elements: Ti-Co-Se

2 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-Se system

No entries found

Binary compounds in Co-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.38 μB/cell

Averaged magnetic moment

0.09 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 2i 0.704822 0.399004 0.399442 -0.02 . .
2 Ti 2i 0.295178 0.600996 0.600558 -0.02 . .
3 Ti 1d 0.500000 0.000000 0.000000 -0.01 . .
4 Ti 2i 0.896547 0.798429 0.798062 -0.05 . .
5 Ti 2i 0.103453 0.201571 0.201938 -0.05 . .
6 Co 1c 0.000000 0.500000 -0.000000 1.43 . .
7 Se 2i 0.284602 0.645094 0.904485 0.02 . .
8 Se 2i 0.484250 0.048269 0.301190 0.00 . .
9 Se 2i 0.684631 0.444425 0.703061 0.02 . .
10 Se 2i 0.885896 0.843889 0.103908 0.01 . .
11 Se 2i 0.084165 0.246895 0.501455 0.00 . .
12 Se 2i 0.114104 0.156111 0.896092 0.01 . .
13 Se 2i 0.315369 0.555575 0.296939 0.02 . .
14 Se 2i 0.515750 0.951731 0.698810 0.00 . .
15 Se 2i 0.715398 0.354906 0.095515 0.02 . .
16 Se 2i 0.915835 0.753105 0.498545 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 2i 2 Ti 2i 3.50 .
1 Ti 2i 3 Ti 1d 3.54 .
1 Ti 2i 4 Ti 2i 3.54 .
1 Ti 2i 5 Ti 2i 3.52 .
1 Ti 2i 6 Co 1c 4.64 .
1 Ti 2i 7 Se 2i 4.38 .
1 Ti 2i 8 Se 2i 2.56 .
1 Ti 2i 9 Se 2i 2.59 .
1 Ti 2i 10 Se 2i 4.37 .
1 Ti 2i 11 Se 2i 2.54 .
1 Ti 2i 12 Se 2i 4.40 .
1 Ti 2i 13 Se 2i 2.61 .
1 Ti 2i 14 Se 2i 4.39 .
1 Ti 2i 15 Se 2i 2.57 .
1 Ti 2i 16 Se 2i 2.56 .
2 Ti 2i 3 Ti 1d 3.54 .
2 Ti 2i 4 Ti 2i 3.52 .
2 Ti 2i 5 Ti 2i 3.54 .
2 Ti 2i 6 Co 1c 4.64 .
2 Ti 2i 7 Se 2i 2.57 .
2 Ti 2i 8 Se 2i 4.39 .
2 Ti 2i 9 Se 2i 2.61 .
2 Ti 2i 10 Se 2i 4.40 .
2 Ti 2i 11 Se 2i 2.56 .
2 Ti 2i 12 Se 2i 4.37 .
2 Ti 2i 13 Se 2i 2.59 .
2 Ti 2i 14 Se 2i 2.56 .
2 Ti 2i 15 Se 2i 4.38 .
2 Ti 2i 16 Se 2i 2.54 .
3 Ti 1d 4 Ti 2i 3.54 .
3 Ti 1d 5 Ti 2i 3.54 .
3 Ti 1d 6 Co 1c 4.66 .
3 Ti 1d 7 Se 2i 2.58 .
3 Ti 1d 8 Se 2i 2.56 .
3 Ti 1d 9 Se 2i 4.39 .
3 Ti 1d 10 Se 2i 2.59 .
3 Ti 1d 11 Se 2i 4.38 .
3 Ti 1d 12 Se 2i 2.59 .
3 Ti 1d 13 Se 2i 4.39 .
3 Ti 1d 14 Se 2i 2.56 .
3 Ti 1d 15 Se 2i 2.58 .
3 Ti 1d 16 Se 2i 4.38 .
4 Ti 2i 5 Ti 2i 3.58 .
4 Ti 2i 6 Co 1c 3.03 .
4 Ti 2i 7 Se 2i 2.59 .
4 Ti 2i 8 Se 2i 4.40 .
4 Ti 2i 9 Se 2i 2.57 .
4 Ti 2i 10 Se 2i 2.59 .
4 Ti 2i 11 Se 2i 4.37 .
4 Ti 2i 12 Se 2i 2.60 .
4 Ti 2i 13 Se 2i 4.36 .
4 Ti 2i 14 Se 2i 2.55 .
4 Ti 2i 15 Se 2i 4.38 .
4 Ti 2i 16 Se 2i 2.55 .
5 Ti 2i 6 Co 1c 3.03 .
5 Ti 2i 7 Se 2i 4.38 .
5 Ti 2i 8 Se 2i 2.55 .
5 Ti 2i 9 Se 2i 4.36 .
5 Ti 2i 10 Se 2i 2.60 .
5 Ti 2i 11 Se 2i 2.55 .
5 Ti 2i 12 Se 2i 2.59 .
5 Ti 2i 13 Se 2i 2.57 .
5 Ti 2i 14 Se 2i 4.40 .
5 Ti 2i 15 Se 2i 2.59 .
5 Ti 2i 16 Se 2i 4.37 .
6 Co 1c 7 Se 2i 2.51 .
6 Co 1c 8 Se 2i 4.36 .
6 Co 1c 9 Se 2i 2.52 .
6 Co 1c 10 Se 2i 2.51 .
6 Co 1c 11 Se 2i 4.36 .
6 Co 1c 12 Se 2i 2.51 .
6 Co 1c 13 Se 2i 2.52 .
6 Co 1c 14 Se 2i 4.36 .
6 Co 1c 15 Se 2i 2.51 .
6 Co 1c 16 Se 2i 4.36 .
7 Se 2i 8 Se 2i 3.54 .
7 Se 2i 9 Se 2i 3.55 .
7 Se 2i 10 Se 2i 3.54 .
7 Se 2i 11 Se 2i 3.56 .
7 Se 2i 12 Se 2i 3.56 .
7 Se 2i 13 Se 2i 3.56 .
7 Se 2i 14 Se 2i 3.72 .
7 Se 2i 15 Se 2i 3.57 .
7 Se 2i 16 Se 2i 3.73 .
8 Se 2i 9 Se 2i 3.54 .
8 Se 2i 10 Se 2i 3.55 .
8 Se 2i 11 Se 2i 3.55 .
8 Se 2i 12 Se 2i 3.72 .
8 Se 2i 13 Se 2i 3.60 .
8 Se 2i 14 Se 2i 3.63 .
8 Se 2i 15 Se 2i 3.72 .
8 Se 2i 16 Se 2i 3.62 .
9 Se 2i 10 Se 2i 3.55 .
9 Se 2i 11 Se 2i 3.55 .
9 Se 2i 12 Se 2i 3.56 .
9 Se 2i 13 Se 2i 3.74 .
9 Se 2i 14 Se 2i 3.60 .
9 Se 2i 15 Se 2i 3.56 .
9 Se 2i 16 Se 2i 3.72 .
10 Se 2i 11 Se 2i 3.54 .
10 Se 2i 12 Se 2i 3.75 .
10 Se 2i 13 Se 2i 3.56 .
10 Se 2i 14 Se 2i 3.72 .
10 Se 2i 15 Se 2i 3.56 .
10 Se 2i 16 Se 2i 3.59 .
11 Se 2i 12 Se 2i 3.59 .
11 Se 2i 13 Se 2i 3.72 .
11 Se 2i 14 Se 2i 3.62 .
11 Se 2i 15 Se 2i 3.73 .
11 Se 2i 16 Se 2i 3.61 .
12 Se 2i 13 Se 2i 3.55 .
12 Se 2i 14 Se 2i 3.55 .
12 Se 2i 15 Se 2i 3.54 .
12 Se 2i 16 Se 2i 3.54 .
13 Se 2i 14 Se 2i 3.54 .
13 Se 2i 15 Se 2i 3.55 .
13 Se 2i 16 Se 2i 3.55 .
14 Se 2i 15 Se 2i 3.54 .
14 Se 2i 16 Se 2i 3.55 .
15 Se 2i 16 Se 2i 3.56 .
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-1217213
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