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GeTeOs

Alexandria ALEX

Alex-ID: agm002069293 · Space group: C2/m (#12)

Basic Information

Formula
GeTeOs
Alex-ID
agm002069293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.80
ų
Cell a
9.9380
Å
Cell b
3.1575
Å
Cell c
9.0240
Å
α angle
90.00
°
β angle
112.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTeOs
Ge
4.00 · 33.3%
Te
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-74.4479
eV
Raw total energy
-74.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
5.1343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3118_spg12

Decomposition

Te2Os Ge2Os

Computed at

2021-11-08 23:11:05.166249

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: agm002069293).

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 agm002069293
data_agm002069293
_cell_length_a     9.93796
_cell_length_b     3.15748
_cell_length_c     9.02403
_cell_angle_alpha  90.00000
_cell_angle_beta   112.92220
_cell_angle_gamma  90.00000
_cell_volume       260.80430
_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
  Ge1 Ge 0.40653 0.00000 0.60519 1.00000
  Ge2 Ge 0.59347 0.00000 0.39481 1.00000
  Ge3 Ge 0.40653 0.50000 0.10519 1.00000
  Ge4 Ge 0.59347 0.50000 0.89481 1.00000
  Te1 Te 0.13581 0.00000 0.21203 1.00000
  Te2 Te 0.86419 0.00000 0.78797 1.00000
  Te3 Te 0.13581 0.50000 0.71203 1.00000
  Te4 Te 0.86419 0.50000 0.28797 1.00000
  Os1 Os 0.63732 0.00000 0.13319 1.00000
  Os2 Os 0.36268 0.00000 0.86681 1.00000
  Os3 Os 0.63732 0.50000 0.63319 1.00000
  Os4 Os 0.36268 0.50000 0.36681 1.00000
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