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Ta3H9Cl2

Alexandria ALEX

Alex-ID: agm006198053 · Space group: P1 (#1)

Basic Information

Formula
Ta3H9Cl2
Alex-ID
agm006198053
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.87
ų
Cell a
11.9818
Å
Cell b
3.2996
Å
Cell c
9.9290
Å
α angle
81.20
°
β angle
154.12
°
γ angle
105.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3H9Cl2
Cl
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.4077
eV/atom
Corrected total energy
-72.9310
eV
Raw total energy
-72.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
0.9392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1104_spg1

Decomposition

TaH5 TaH2 Ta2Cl5

Computed at

2024-02-01 20:40:30

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: agm006198053).

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 agm006198053
data_agm006198053
_cell_length_a     11.98185
_cell_length_b     3.29962
_cell_length_c     9.92905
_cell_angle_alpha  81.19921
_cell_angle_beta   154.11687
_cell_angle_gamma  105.33025
_cell_volume       161.87299
_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
  Cl1 Cl 0.26227 0.81054 0.87282 1.00000
  Cl2 Cl 0.74612 0.20235 0.11690 1.00000
  Ta1 Ta 0.40981 0.77767 0.25169 1.00000
  Ta2 Ta 0.00778 0.00857 0.99760 1.00000
  Ta3 Ta 0.61793 0.24591 0.75457 1.00000
  H1 H 0.86912 0.85795 0.03590 1.00000
  H2 H 0.25931 0.05462 0.42218 1.00000
  H3 H 0.47667 0.65220 0.66384 1.00000
  H4 H 0.78367 0.97503 0.60238 1.00000
  H5 H 0.63914 0.81456 0.65093 1.00000
  H6 H 0.37370 0.20594 0.33197 1.00000
  H7 H 0.03555 0.57560 0.90995 1.00000
  H8 H 0.00987 0.46316 0.10062 1.00000
  H9 H 0.50906 0.35589 0.28867 1.00000
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