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Ta2H6Os

Alexandria ALEX

Alex-ID: agm006500580 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ta2H6Os
Alex-ID
agm006500580
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
67.02
ų
Cell a
5.4857
Å
Cell b
5.4857
Å
Cell c
5.4857
Å
α angle
146.60
°
β angle
131.90
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2H6Os
Ta
2.00 · 22.2%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-54.1824
eV
Raw total energy
-54.1824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
3.0685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_563_spg12

Decomposition

Ta2H2Os H2

Computed at

2024-02-28 20:25:07.107419

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: agm006500580).

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 agm006500580
data_agm006500580
_cell_length_a     5.48569
_cell_length_b     5.48569
_cell_length_c     5.48569
_cell_angle_alpha  146.60428
_cell_angle_beta   131.89919
_cell_angle_gamma  59.82048
_cell_volume       67.02249
_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 0.16737 0.66737 0.50000 1.00000
  Ta2 Ta 0.83263 0.33263 0.50000 1.00000
  H1 H 0.42201 0.16401 0.25800 1.00000
  H2 H 0.09398 0.83599 0.25800 1.00000
  H3 H 0.57799 0.83599 0.74200 1.00000
  H4 H 0.26316 0.50000 0.76316 1.00000
  H5 H 0.90602 0.16401 0.74200 1.00000
  H6 H 0.73684 0.50000 0.23684 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
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