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TaH7Os3

Alexandria ALEX

Alex-ID: agm073028751 · Space group: R3m (#160)

Basic Information

Formula
TaH7Os3
Alex-ID
agm073028751
Elements
3
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
90.33
ų
Cell a
4.6314
Å
Cell b
4.6314
Å
Cell c
4.6314
Å
α angle
74.65
°
β angle
74.65
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH7Os3
Ta
1.00 · 9.1%
H
7.00 · 63.6%
Os
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
0.1788
eV/atom
Corrected total energy
-66.2529
eV
Raw total energy
-66.2529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_337_spg160

Decomposition

Ta2H2Os H2 TaOs7

Computed at

2024-10-29 00:01:10

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: agm073028751).

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 agm073028751
data_agm073028751
_cell_length_a     4.63136
_cell_length_b     4.63136
_cell_length_c     4.63136
_cell_angle_alpha  74.64969
_cell_angle_beta   74.64969
_cell_angle_gamma  74.64969
_cell_volume       90.33259
_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
  Ta1 Ta 0.05432 0.05432 0.05432 1.00000
  H1 H 0.75697 0.21079 0.75697 1.00000
  H2 H 0.21079 0.75697 0.75697 1.00000
  H3 H 0.75697 0.75697 0.21079 1.00000
  H4 H 0.32342 0.32342 0.72937 1.00000
  H5 H 0.32342 0.72937 0.32342 1.00000
  H6 H 0.72937 0.32342 0.32342 1.00000
  H7 H 0.70352 0.70352 0.70352 1.00000
  Os1 Os 0.44899 0.97659 0.44899 1.00000
  Os2 Os 0.97659 0.44899 0.44899 1.00000
  Os3 Os 0.44899 0.44899 0.97659 1.00000
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