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TaAl2H8Se

Alexandria ALEX

Alex-ID: agm007489995 · Space group: P1 (#1)

Basic Information

Formula
TaAl2H8Se
Alex-ID
agm007489995
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.54
ų
Cell a
4.8036
Å
Cell b
4.0778
Å
Cell c
7.1965
Å
α angle
98.81
°
β angle
90.76
°
γ angle
108.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAl2H8Se
Ta
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.1505
eV/atom
Corrected total energy
-50.5583
eV
Raw total energy
-50.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_40_spg2

Decomposition

TaH2 TaHSe2 AlH5Se AlH3

Computed at

2025-05-27 06:31:15

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: agm007489995).

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 agm007489995
data_agm007489995
_cell_length_a     4.80356
_cell_length_b     4.07783
_cell_length_c     7.19648
_cell_angle_alpha  98.80537
_cell_angle_beta   90.75554
_cell_angle_gamma  108.84074
_cell_volume       131.54411
_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 0.91261 0.01568 0.99709 1.00000
  Al1 Al 0.60535 0.35548 0.81447 1.00000
  Al2 Al 0.37352 0.75997 0.27961 1.00000
  H1 H 0.63671 0.21859 0.04690 1.00000
  H2 H 0.21872 0.91838 0.11377 1.00000
  H3 H 0.53986 0.74186 0.91492 1.00000
  H4 H 0.08964 0.38285 0.20545 1.00000
  H5 H 0.95505 0.71323 0.79415 1.00000
  H6 H 0.71460 0.80426 0.20236 1.00000
  H7 H 0.24117 0.22704 0.87674 1.00000
  H8 H 0.80391 0.06948 0.76082 1.00000
  Se1 Se 0.40885 0.29318 0.49372 1.00000
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