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Ta5(AsH)4

Alexandria ALEX

Alex-ID: agm073032192 · Space group: I4/m (#87)

Basic Information

Formula
Ta5(AsH)4
Alex-ID
agm073032192
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
178.92
ų
Cell a
7.4969
Å
Cell b
7.4969
Å
Cell c
7.4969
Å
α angle
92.86
°
β angle
92.86
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(AsH)4
Ta
5.00 · 38.5%
As
4.00 · 30.8%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-92.8239
eV
Raw total energy
-92.8239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_53_spg87

Decomposition

TaH5 TaAs TaH2

Computed at

2024-10-28 23:11:29

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: agm073032192).

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 agm073032192
data_agm073032192
_cell_length_a     7.49692
_cell_length_b     7.49692
_cell_length_c     7.49692
_cell_angle_alpha  92.86262
_cell_angle_beta   92.86262
_cell_angle_gamma  154.17346
_cell_volume       178.92022
_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 0.63744 0.70977 0.34721 1.00000
  Ta2 Ta 0.36256 0.29023 0.65279 1.00000
  Ta3 Ta 0.29023 0.63744 0.92766 1.00000
  Ta4 Ta 0.70977 0.36256 0.07234 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  As1 As 0.05003 0.70863 0.75866 1.00000
  As2 As 0.94997 0.29137 0.24134 1.00000
  As3 As 0.29137 0.05003 0.34140 1.00000
  As4 As 0.70863 0.94997 0.65860 1.00000
  H1 H 0.52265 0.38668 0.90933 1.00000
  H2 H 0.47735 0.61332 0.09067 1.00000
  H3 H 0.61332 0.52265 0.13597 1.00000
  H4 H 0.38668 0.47735 0.86403 1.00000
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