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TaHOs3

Alexandria ALEX

Alex-ID: agm003080025 · Space group: P-1 (#2)

Basic Information

Formula
TaHOs3
Alex-ID
agm003080025
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.23
ų
Cell a
5.3369
Å
Cell b
4.9119
Å
Cell c
5.6402
Å
α angle
90.56
°
β angle
105.22
°
γ angle
62.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHOs3
H
2.00 · 20.0%
Os
6.00 · 60.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-98.6915
eV
Raw total energy
-98.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.3392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2320_spg1

Decomposition

Ta2H2Os H2 TaOs7

Computed at

2016-03-10 01:44:01

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: agm003080025).

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 agm003080025
data_agm003080025
_cell_length_a     5.33685
_cell_length_b     4.91194
_cell_length_c     5.64020
_cell_angle_alpha  90.55593
_cell_angle_beta   105.21633
_cell_angle_gamma  62.30348
_cell_volume       125.22771
_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
  H1 H 0.98840 0.81214 0.72837 1.00000
  H2 H 0.99258 0.31164 0.46604 1.00000
  Os1 Os 0.73709 0.11002 0.90694 1.00000
  Os2 Os 0.74980 0.59768 0.15617 1.00000
  Os3 Os 0.24798 0.52387 0.53223 1.00000
  Os4 Os 0.23104 0.52617 0.03827 1.00000
  Os5 Os 0.73285 0.60001 0.66219 1.00000
  Os6 Os 0.24374 0.01383 0.28741 1.00000
  Ta1 Ta 0.26857 0.01592 0.80323 1.00000
  Ta2 Ta 0.71229 0.10793 0.39117 1.00000
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