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Th6HOs2Se3

Alexandria ALEX

Alex-ID: agm004635584 · Space group: C2/m (#12)

Basic Information

Formula
Th6HOs2Se3
Alex-ID
agm004635584
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.19
ų
Cell a
6.9945
Å
Cell b
6.9945
Å
Cell c
7.7088
Å
α angle
98.79
°
β angle
98.79
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6HOs2Se3
Th
6.00 · 50.0%
H
1.00 · 8.3%
Os
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.9333
eV/atom
Corrected total energy
-91.9049
eV
Raw total energy
-91.9049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Th3OsSe2 ThH2 Th2OsSe Th7Os3

Computed at

2022-06-27 12:24:49.628623

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: agm004635584).

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 agm004635584
data_agm004635584
_cell_length_a     6.99448
_cell_length_b     6.99448
_cell_length_c     7.70878
_cell_angle_alpha  98.79011
_cell_angle_beta   98.79011
_cell_angle_gamma  119.94197
_cell_volume       311.18979
_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 0.92634 0.58890 0.77881 1.00000
  Th2 Th 0.73599 0.73599 0.22432 1.00000
  Th3 Th 0.07366 0.41110 0.22119 1.00000
  Th4 Th 0.58890 0.92634 0.77881 1.00000
  Th5 Th 0.26401 0.26401 0.77568 1.00000
  Th6 Th 0.41110 0.07366 0.22119 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33378 0.66622 0.00000 1.00000
  Os2 Os 0.66622 0.33378 0.00000 1.00000
  Se1 Se 0.16842 0.83158 0.50000 1.00000
  Se2 Se 0.83158 0.16842 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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