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TmGaOs

Alexandria ALEX

Alex-ID: agm005691541 · Space group: Imma (#74)

Basic Information

Formula
TmGaOs
Alex-ID
agm005691541
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.44
ų
Cell a
5.2978
Å
Cell b
5.2978
Å
Cell c
5.2978
Å
α angle
92.68
°
β angle
117.96
°
γ angle
118.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGaOs
Tm
2.00 · 33.3%
Ga
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.4578
eV/atom
Corrected total energy
-40.2081
eV
Raw total energy
-40.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.2259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Tm2Ga3Os TmOs2

Computed at

2023-06-17 10:27:39.048817

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: agm005691541).

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 agm005691541
data_agm005691541
_cell_length_a     5.29778
_cell_length_b     5.29778
_cell_length_c     5.29778
_cell_angle_alpha  92.68291
_cell_angle_beta   117.95566
_cell_angle_gamma  118.97339
_cell_volume       107.44246
_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
  Tm1 Tm 0.25000 0.13513 0.88513 1.00000
  Tm2 Tm 0.75000 0.86487 0.11487 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
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