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TaH2

Alexandria ALEX

Alex-ID: agm079279958 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
TaH2
Alex-ID
agm079279958
Elements
2
Sites
18
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
166.31
ų
Cell a
5.4992
Å
Cell b
5.4992
Å
Cell c
5.4992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH2
Ta
6.00 · 33.3%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3530
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-107.2456
eV
Raw total energy
-107.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9596_spg200

Decomposition

TaH2

Computed at

2025-05-26 20:14:15

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: agm079279958).

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 agm079279958
data_agm079279958
_cell_length_a     5.49924
_cell_length_b     5.49924
_cell_length_c     5.49924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.30598
_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 0.74429 0.50000 0.00000 1.00000
  Ta2 Ta 0.25571 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.74429 0.50000 1.00000
  Ta4 Ta 0.00000 0.25571 0.50000 1.00000
  Ta5 Ta 0.50000 0.00000 0.74429 1.00000
  Ta6 Ta 0.50000 0.00000 0.25571 1.00000
  H1 H 0.50000 0.34020 0.80340 1.00000
  H2 H 0.50000 0.65980 0.80340 1.00000
  H3 H 0.50000 0.34020 0.19660 1.00000
  H4 H 0.50000 0.65980 0.19660 1.00000
  H5 H 0.80340 0.50000 0.34020 1.00000
  H6 H 0.80340 0.50000 0.65980 1.00000
  H7 H 0.19660 0.50000 0.34020 1.00000
  H8 H 0.19660 0.50000 0.65980 1.00000
  H9 H 0.34020 0.80340 0.50000 1.00000
  H10 H 0.65980 0.80340 0.50000 1.00000
  H11 H 0.34020 0.19660 0.50000 1.00000
  H12 H 0.65980 0.19660 0.50000 1.00000
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