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TaV(H3Os)2

Alexandria ALEX

Alex-ID: agm007724696 · Space group: C2/c (#15)

Basic Information

Formula
TaV(H3Os)2
Alex-ID
agm007724696
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
156.18
ų
Cell a
5.6967
Å
Cell b
5.6967
Å
Cell c
4.9467
Å
α angle
80.91
°
β angle
99.09
°
γ angle
87.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaV(H3Os)2
Ta
2.00 · 10.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.0262
eV/atom
Corrected total energy
-126.2617
eV
Raw total energy
-126.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
8.8363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Ta2H2Os VH2 H2 TaOs7

Computed at

2025-05-27 05:21:34

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: agm007724696).

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 agm007724696
data_agm007724696
_cell_length_a     5.69673
_cell_length_b     5.69673
_cell_length_c     4.94671
_cell_angle_alpha  80.90946
_cell_angle_beta   99.09054
_cell_angle_gamma  87.72529
_cell_volume       156.18263
_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 0.20405 0.20405 0.75000 1.00000
  Ta2 Ta 0.79595 0.79595 0.25000 1.00000
  V1 V 0.58451 0.58451 0.75000 1.00000
  V2 V 0.41549 0.41549 0.25000 1.00000
  H1 H 0.54883 0.86906 0.88486 1.00000
  H2 H 0.86906 0.54883 0.61514 1.00000
  H3 H 0.45117 0.13094 0.11514 1.00000
  H4 H 0.13094 0.45117 0.38486 1.00000
  H5 H 0.74721 0.11605 0.01746 1.00000
  H6 H 0.11605 0.74721 0.48254 1.00000
  H7 H 0.25279 0.88395 0.98254 1.00000
  H8 H 0.88395 0.25279 0.51746 1.00000
  H9 H 0.49354 0.31754 0.62111 1.00000
  H10 H 0.31754 0.49354 0.87889 1.00000
  H11 H 0.50646 0.68246 0.37889 1.00000
  H12 H 0.68246 0.50646 0.12111 1.00000
  Os1 Os 0.94493 0.30299 0.17292 1.00000
  Os2 Os 0.30299 0.94493 0.32708 1.00000
  Os3 Os 0.05507 0.69701 0.82708 1.00000
  Os4 Os 0.69701 0.05507 0.67292 1.00000
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