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TaAs2H

Alexandria ALEX

Alex-ID: agm002836097 · Space group: I-42d (#122)

Basic Information

Formula
TaAs2H
Alex-ID
agm002836097
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
113.70
ų
Cell a
6.0220
Å
Cell b
6.0220
Å
Cell c
5.2880
Å
α angle
55.29
°
β angle
55.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAs2H
H
2.00 · 25.0%
As
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6330
eV/atom
Formation energy
0.2668
eV/atom
Corrected total energy
-46.6487
eV
Raw total energy
-46.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
5.2853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

TaAs AsH9 TaAs2

Computed at

2016-03-14 16:42:46

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: agm002836097).

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 agm002836097
data_agm002836097
_cell_length_a     6.02200
_cell_length_b     6.02200
_cell_length_c     5.28800
_cell_angle_alpha  55.29145
_cell_angle_beta   55.29145
_cell_angle_gamma  90.00000
_cell_volume       113.70358
_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 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  As1 As 0.53515 0.12500 0.25000 1.00000
  As2 As 0.21485 0.62500 0.25000 1.00000
  As3 As 0.37500 0.46485 0.75000 1.00000
  As4 As 0.87500 0.78515 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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