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Th2H2Os5

Alexandria ALEX

Alex-ID: agm007367139 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Th2H2Os5
Alex-ID
agm007367139
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
152.77
ų
Cell a
4.5242
Å
Cell b
5.3406
Å
Cell c
6.7623
Å
α angle
83.73
°
β angle
109.56
°
γ angle
95.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H2Os5
Th
2.00 · 22.2%
H
2.00 · 22.2%
Os
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2795
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-77.6165
eV
Raw total energy
-77.6165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.6005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_233_spg12

Decomposition

ThH3Os Os ThOs2

Computed at

2024-07-09 15:59:35.878874

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: agm007367139).

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 agm007367139
data_agm007367139
_cell_length_a     4.52421
_cell_length_b     5.34064
_cell_length_c     6.76232
_cell_angle_alpha  83.72987
_cell_angle_beta   109.56102
_cell_angle_gamma  95.30009
_cell_volume       152.76935
_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 0.82279 0.59871 0.72437 1.00000
  Th2 Th 0.17721 0.40129 0.27563 1.00000
  H1 H 0.16914 0.32262 0.64495 1.00000
  H2 H 0.83086 0.67738 0.35505 1.00000
  Os1 Os 0.58745 0.92631 0.19399 1.00000
  Os2 Os 0.41255 0.07369 0.80601 1.00000
  Os3 Os 0.78750 0.12935 0.56233 1.00000
  Os4 Os 0.21250 0.87065 0.43767 1.00000
  Os5 Os 0.00000 0.00000 0.00000 1.00000
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