Navigation

HEAS Data Platform · Materials Science Database

TePOs

Alexandria ALEX

Alex-ID: agm005226183 · Space group: P2_1/c (#14)

Basic Information

Formula
TePOs
Alex-ID
agm005226183
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
227.53
ų
Cell a
6.2169
Å
Cell b
6.2366
Å
Cell c
6.3677
Å
α angle
67.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePOs
Te
4.00 · 33.3%
P
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-80.7631
eV
Raw total energy
-80.7631
eV

Electronic Structure

Indirect band gap
0.0564
eV
Direct band gap
0.8980
eV
DOS at Fermi level
0.4348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_58_spg4

Decomposition

P2Os Te2Os

Computed at

2023-05-06 00:59:32.197376

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: agm005226183).

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 agm005226183
data_agm005226183
_cell_length_a     6.21686
_cell_length_b     6.23665
_cell_length_c     6.36773
_cell_angle_alpha  67.15749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.52947
_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
  Te1 Te 0.62532 0.16639 0.69507 1.00000
  Te2 Te 0.37468 0.83361 0.30493 1.00000
  Te3 Te 0.12532 0.83361 0.80493 1.00000
  Te4 Te 0.87468 0.16639 0.19507 1.00000
  P1 P 0.36529 0.36319 0.89214 1.00000
  P2 P 0.63471 0.63681 0.10786 1.00000
  P3 P 0.86529 0.63681 0.60786 1.00000
  P4 P 0.13471 0.36319 0.39214 1.00000
  Os1 Os 0.01899 0.24934 0.78665 1.00000
  Os2 Os 0.98101 0.75066 0.21335 1.00000
  Os3 Os 0.51899 0.75066 0.71335 1.00000
  Os4 Os 0.48101 0.24934 0.28665 1.00000
Get direct link