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ThH4Os2Ru

Alexandria ALEX

Alex-ID: agm007490819 · Space group: P1 (#1)

Basic Information

Formula
ThH4Os2Ru
Alex-ID
agm007490819
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.73
ų
Cell a
4.6306
Å
Cell b
4.5976
Å
Cell c
5.5269
Å
α angle
88.71
°
β angle
114.79
°
γ angle
120.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4Os2Ru
Th
1.00 · 12.5%
H
4.00 · 50.0%
Os
2.00 · 25.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
-0.1428
eV/atom
Corrected total energy
-53.2592
eV
Raw total energy
-53.2592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
3.0981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_353_spg1

Decomposition

ThH3Ru Os5Ru ThH6Os

Computed at

2024-03-05 11:35:22.253943

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: agm007490819).

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 agm007490819
data_agm007490819
_cell_length_a     4.63060
_cell_length_b     4.59762
_cell_length_c     5.52690
_cell_angle_alpha  88.71007
_cell_angle_beta   114.78968
_cell_angle_gamma  120.96581
_cell_volume       88.73204
_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 0.42758 0.51736 0.48951 1.00000
  H1 H 0.76296 0.39874 0.28345 1.00000
  H2 H 0.09067 0.63640 0.69300 1.00000
  H3 H 0.78884 0.93719 0.27543 1.00000
  H4 H 0.56487 0.08539 0.69265 1.00000
  Os1 Os 0.42875 0.01340 0.97853 1.00000
  Os2 Os 0.87984 0.72062 0.09662 1.00000
  Ru1 Ru 0.05649 0.30383 0.87787 1.00000
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