Navigation

HEAS Data Platform · Materials Science Database

TeOs2C

Alexandria ALEX

Alex-ID: agm002809934 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TeOs2C
Alex-ID
agm002809934
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.84
ų
Cell a
5.1188
Å
Cell b
5.1188
Å
Cell c
6.4487
Å
α angle
66.62
°
β angle
66.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeOs2C
C
2.00 · 25.0%
Te
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7494
eV/atom
Formation energy
0.7186
eV/atom
Corrected total energy
-63.9012
eV
Raw total energy
-63.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1148
eV
DOS at Fermi level
2.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Te2Os Os C

Computed at

2016-12-29 05:23:24

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: agm002809934).

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 agm002809934
data_agm002809934
_cell_length_a     5.11882
_cell_length_b     5.11882
_cell_length_c     6.44866
_cell_angle_alpha  66.61608
_cell_angle_beta   66.61608
_cell_angle_gamma  90.00000
_cell_volume       139.84277
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.51985 0.12500 0.25000 1.00000
  Os2 Os 0.23015 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.48015 0.75000 1.00000
  Os4 Os 0.87500 0.76985 0.75000 1.00000
Get direct link