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TaOs2

Alexandria ALEX

Alex-ID: agm005502102 · Space group: P-62m (#189)

Basic Information

Formula
TaOs2
Alex-ID
agm005502102
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
151.29
ų
Cell a
6.5774
Å
Cell b
6.5774
Å
Cell c
4.0381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaOs2
Ta
3.00 · 33.3%
Os
6.00 · 66.7%

Energy & Stability

Energy above hull
0.7293
eV/atom
Formation energy
0.5135
eV/atom
Corrected total energy
-98.3146
eV
Raw total energy
-98.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6273
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

TaOs7 Ta3Os4

Computed at

2023-03-19 15:38:18.459210

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: agm005502102).

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 agm005502102
data_agm005502102
_cell_length_a     6.57735
_cell_length_b     6.57735
_cell_length_c     4.03806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       151.28849
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.33333 0.66667 0.00000 1.00000
  Ta3 Ta 0.66667 0.33333 0.00000 1.00000
  Os1 Os 0.00000 0.24958 0.00000 1.00000
  Os2 Os 0.00000 0.59485 0.50000 1.00000
  Os3 Os 0.24958 0.00000 0.00000 1.00000
  Os4 Os 0.75042 0.75042 0.00000 1.00000
  Os5 Os 0.59485 0.00000 0.50000 1.00000
  Os6 Os 0.40515 0.40515 0.50000 1.00000
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