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Th3OsSe2

Alexandria ALEX

Alex-ID: agm033806676 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th3OsSe2
Alex-ID
agm033806676
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.12
ų
Cell a
9.4125
Å
Cell b
9.4125
Å
Cell c
9.4125
Å
α angle
154.17
°
β angle
154.17
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3OsSe2
Th
3.00 · 50.0%
Os
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-1.1271
eV/atom
Corrected total energy
-47.2406
eV
Raw total energy
-47.2406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.2795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

Th3OsSe2

Computed at

2025-04-15 09:22:55

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: agm033806676).

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 agm033806676
data_agm033806676
_cell_length_a     9.41249
_cell_length_b     9.41249
_cell_length_c     9.41249
_cell_angle_alpha  154.16733
_cell_angle_beta   154.16733
_cell_angle_gamma  36.85644
_cell_volume       158.11580
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.84459 0.84459 0.00000 1.00000
  Th3 Th 0.15541 0.15541 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.67284 0.67284 0.00000 1.00000
  Se2 Se 0.32716 0.32716 0.00000 1.00000
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