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ThCo2Os

Alexandria ALEX

Alex-ID: agm005778868 · Space group: R-3m (#166)

Basic Information

Formula
ThCo2Os
Alex-ID
agm005778868
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.26
ų
Cell a
5.0551
Å
Cell b
5.0551
Å
Cell c
9.1649
Å
α angle
73.99
°
β angle
73.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCo2Os
Th
3.00 · 25.0%
Co
6.00 · 50.0%
Os
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-100.1903
eV
Raw total energy
-100.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.7791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

ThCo Th2Co17 ThOs2

Computed at

2023-07-11 22:16:30.097746

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: agm005778868).

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 agm005778868
data_agm005778868
_cell_length_a     5.05507
_cell_length_b     5.05507
_cell_length_c     9.16485
_cell_angle_alpha  73.99118
_cell_angle_beta   73.99118
_cell_angle_gamma  60.00000
_cell_volume       192.26079
_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
  Th1 Th 0.86446 0.86446 0.40663 1.00000
  Th2 Th 0.13554 0.13554 0.59337 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.42192 0.42192 0.24152 1.00000
  Co2 Co 0.91465 0.42192 0.24152 1.00000
  Co3 Co 0.42192 0.91465 0.24152 1.00000
  Co4 Co 0.57808 0.57808 0.75848 1.00000
  Co5 Co 0.57808 0.08535 0.75848 1.00000
  Co6 Co 0.08535 0.57808 0.75848 1.00000
  Os1 Os 0.66794 0.66794 0.99618 1.00000
  Os2 Os 0.33206 0.33206 0.00382 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
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