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Th2MoOs3

Alexandria ALEX

Alex-ID: agm033708957 · Space group: R-3m (#166)

Basic Information

Formula
Th2MoOs3
Alex-ID
agm033708957
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.94
ų
Cell a
5.2918
Å
Cell b
5.2918
Å
Cell c
5.2918
Å
α angle
65.79
°
β angle
65.79
°
γ angle
65.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MoOs3
Th
2.00 · 33.3%
Mo
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-60.7418
eV
Raw total energy
-60.7418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Th2MoOs3

Computed at

2025-04-15 06:53:24

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: agm033708957).

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 agm033708957
data_agm033708957
_cell_length_a     5.29185
_cell_length_b     5.29185
_cell_length_c     5.29185
_cell_angle_alpha  65.78675
_cell_angle_beta   65.78675
_cell_angle_gamma  65.78675
_cell_volume       117.93507
_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 0.37335 0.37335 0.37335 1.00000
  Th2 Th 0.62665 0.62665 0.62665 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
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