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Th4GaOs2

Alexandria ALEX

Alex-ID: agm003459488 · Space group: Cc (#9)

Basic Information

Formula
Th4GaOs2
Alex-ID
agm003459488
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
363.15
ų
Cell a
8.6621
Å
Cell b
8.6612
Å
Cell c
7.0533
Å
α angle
107.56
°
β angle
107.59
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4GaOs2
Th
8.00 · 57.1%
Ga
2.00 · 14.3%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.3580
eV/atom
Corrected total energy
-115.3684
eV
Raw total energy
-115.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.9454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Th2GaOs Th7Os3 Th2GaOs2

Computed at

2022-02-17 15:14:57.529039

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: agm003459488).

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 agm003459488
data_agm003459488
_cell_length_a     8.66208
_cell_length_b     8.66116
_cell_length_c     7.05329
_cell_angle_alpha  107.56029
_cell_angle_beta   107.59129
_cell_angle_gamma  120.30591
_cell_volume       363.14962
_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
  Th1 Th 0.03497 0.25022 0.42045 1.00000
  Th2 Th 0.41664 0.52326 0.26582 1.00000
  Th3 Th 0.87107 0.56791 0.59132 1.00000
  Th4 Th 0.77254 0.16575 0.76464 1.00000
  Th5 Th 0.33204 0.02262 0.23181 1.00000
  Th6 Th 0.27248 0.08266 0.73203 1.00000
  Th7 Th 0.50010 0.78496 0.92136 1.00000
  Th8 Th 0.81811 0.62036 0.09127 1.00000
  Ga1 Ga 0.21071 0.68859 0.40631 1.00000
  Ga2 Ga 0.93650 0.95870 0.90478 1.00000
  Os1 Os 0.47233 0.40309 0.62761 1.00000
  Os2 Os 0.82226 0.88786 0.45734 1.00000
  Os3 Os 0.65252 0.22209 0.12744 1.00000
  Os4 Os 0.13773 0.57193 0.95782 1.00000
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