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Ti2Nb3GaS8

Alexandria ALEX

Alex-ID: agm011661337 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb3GaS8
Alex-ID
agm011661337
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.29
ų
Cell a
8.8574
Å
Cell b
8.8574
Å
Cell c
9.2684
Å
α angle
76.12
°
β angle
76.12
°
γ angle
21.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb3GaS8
Ti
2.00 · 14.3%
Nb
3.00 · 21.4%
Ga
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-1.4581
eV/atom
Corrected total energy
-102.4617
eV
Raw total energy
-97.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.2739
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Ti(NbS2)3 Ti3S4 NbGa3 GaS

Computed at

2024-04-24 12:07:45.170656

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: agm011661337).

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 agm011661337
data_agm011661337
_cell_length_a     8.85741
_cell_length_b     8.85741
_cell_length_c     9.26839
_cell_angle_alpha  76.11651
_cell_angle_beta   76.11651
_cell_angle_gamma  21.75089
_cell_volume       261.29029
_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 0.20779 0.20779 0.14135 1.00000
  Ti2 Ti 0.79221 0.79221 0.85865 1.00000
  Nb1 Nb 0.16915 0.16915 0.50423 1.00000
  Nb2 Nb 0.83085 0.83085 0.49577 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  S1 S 0.07886 0.07886 0.32694 1.00000
  S2 S 0.34305 0.34305 0.99724 1.00000
  S3 S 0.25356 0.25356 0.68536 1.00000
  S4 S 0.41258 0.41258 0.32189 1.00000
  S5 S 0.58742 0.58742 0.67811 1.00000
  S6 S 0.92114 0.92114 0.67306 1.00000
  S7 S 0.74644 0.74644 0.31464 1.00000
  S8 S 0.65695 0.65695 0.00276 1.00000
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