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Ti4Ga(Se3S)2

Alexandria ALEX

Alex-ID: agm020076760 · Space group: Imm2 (#44)

Basic Information

Formula
Ti4Ga(Se3S)2
Alex-ID
agm020076760
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
286.19
ų
Cell a
7.3948
Å
Cell b
7.3948
Å
Cell c
7.3948
Å
α angle
120.08
°
β angle
119.80
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Ga(Se3S)2
Ti
4.00 · 30.8%
Ga
1.00 · 7.7%
Se
6.00 · 46.2%
S
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.2053
eV/atom
Corrected total energy
-79.4767
eV
Raw total energy
-78.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.8475
Total magnetisation
2.4229
μB

Additional Information

Prototype ID

AB2C4D6_31_spg44

Decomposition

TiSe2 GaSe Ti3S4

Computed at

2024-12-30 03:38:06

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020076760).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020076760
data_agm020076760
_cell_length_a     7.39482
_cell_length_b     7.39482
_cell_length_c     7.39482
_cell_angle_alpha  120.08110
_cell_angle_beta   119.80003
_cell_angle_gamma  90.10314
_cell_volume       286.18992
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.88633 0.60666 0.27967 1.00000
  Ti2 Ti 0.32700 0.60666 0.72033 1.00000
  Ti3 Ti 0.89002 0.17795 0.28793 1.00000
  Ti4 Ti 0.89002 0.60209 0.71207 1.00000
  Ga1 Ga 0.49497 0.99497 0.50000 1.00000
  Se1 Se 0.63636 0.86360 0.77276 1.00000
  Se2 Se 0.09084 0.86360 0.22724 1.00000
  Se3 Se 0.63321 0.40112 0.76790 1.00000
  Se4 Se 0.63321 0.86531 0.23210 1.00000
  Se5 Se 0.12937 0.88612 0.75676 1.00000
  Se6 Se 0.12937 0.37261 0.24324 1.00000
  S1 S 0.12129 0.37969 0.74160 1.00000
  S2 S 0.63808 0.37969 0.25840 1.00000
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