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Ta2HSe4

Alexandria ALEX

Alex-ID: agm073027293 · Space group: R3m (#160)

Basic Information

Formula
Ta2HSe4
Alex-ID
agm073027293
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
146.47
ų
Cell a
14.1380
Å
Cell b
14.1380
Å
Cell c
14.1380
Å
α angle
14.12
°
β angle
14.12
°
γ angle
14.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2HSe4
Ta
2.00 · 28.6%
H
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.7845
eV/atom
Corrected total energy
-46.3992
eV
Raw total energy
-46.3992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5851_spg187

Decomposition

TaHSe2 TaSe2

Computed at

2024-10-29 03:29:20

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: agm073027293).

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 agm073027293
data_agm073027293
_cell_length_a     14.13803
_cell_length_b     14.13803
_cell_length_c     14.13803
_cell_angle_alpha  14.12413
_cell_angle_beta   14.12413
_cell_angle_gamma  14.12413
_cell_volume       146.47174
_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 0.08383 0.08383 0.08383 1.00000
  Ta2 Ta 0.91631 0.91631 0.91631 1.00000
  H1 H 0.24959 0.24959 0.24959 1.00000
  Se1 Se 0.37766 0.37766 0.37766 1.00000
  Se2 Se 0.54127 0.54127 0.54127 1.00000
  Se3 Se 0.62464 0.62464 0.62464 1.00000
  Se4 Se 0.79000 0.79000 0.79000 1.00000
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