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Th3(H3Os)2

Alexandria ALEX

Alex-ID: agm006367017 · Space group: I4/mmm (#139)

Basic Information

Formula
Th3(H3Os)2
Alex-ID
agm006367017
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.49
ų
Cell a
10.0131
Å
Cell b
10.0131
Å
Cell c
10.0131
Å
α angle
157.94
°
β angle
157.94
°
γ angle
31.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(H3Os)2
Th
3.00 · 27.3%
H
6.00 · 54.5%
Os
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2364
eV/atom
Formation energy
-0.2682
eV/atom
Corrected total energy
-67.1149
eV
Raw total energy
-67.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
4.9380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

ThH3 ThOs2

Computed at

2024-02-24 15:59:54

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: agm006367017).

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 agm006367017
data_agm006367017
_cell_length_a     10.01314
_cell_length_b     10.01314
_cell_length_c     10.01314
_cell_angle_alpha  157.94190
_cell_angle_beta   157.94190
_cell_angle_gamma  31.39381
_cell_volume       141.48986
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.82277 0.82277 0.00000 1.00000
  Th3 Th 0.17723 0.17723 0.00000 1.00000
  H1 H 0.58659 0.08659 0.50000 1.00000
  H2 H 0.08659 0.58659 0.50000 1.00000
  H3 H 0.41341 0.91341 0.50000 1.00000
  H4 H 0.91341 0.41341 0.50000 1.00000
  H5 H 0.67975 0.67975 0.00000 1.00000
  H6 H 0.32025 0.32025 0.00000 1.00000
  Os1 Os 0.41369 0.41369 0.00000 1.00000
  Os2 Os 0.58631 0.58631 0.00000 1.00000
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