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TlGaH5

Alexandria ALEX

Alex-ID: agm006609751 · Space group: Cc (#9)

Basic Information

Formula
TlGaH5
Alex-ID
agm006609751
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
199.36
ų
Cell a
5.3254
Å
Cell b
5.3254
Å
Cell c
8.7350
Å
α angle
64.42
°
β angle
64.42
°
γ angle
72.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaH5
Tl
2.00 · 14.3%
Ga
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
0.2347
eV/atom
Corrected total energy
-39.9025
eV
Raw total energy
-39.9025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
1.0838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_254_spg15

Decomposition

GaH6 Ga TlH3

Computed at

2024-08-14 02:18:47.295096

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: agm006609751).

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 agm006609751
data_agm006609751
_cell_length_a     5.32536
_cell_length_b     5.32536
_cell_length_c     8.73499
_cell_angle_alpha  64.42428
_cell_angle_beta   64.42428
_cell_angle_gamma  72.18148
_cell_volume       199.36196
_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
  Tl1 Tl 0.45878 0.54162 0.24760 1.00000
  Tl2 Tl 0.54162 0.45878 0.74760 1.00000
  Ga1 Ga 0.96278 0.03651 0.04935 1.00000
  Ga2 Ga 0.03651 0.96278 0.54935 1.00000
  H1 H 0.78996 0.77490 0.10426 1.00000
  H2 H 0.25139 0.73114 0.43673 1.00000
  H3 H 0.77490 0.78996 0.60426 1.00000
  H4 H 0.85610 0.13758 0.21817 1.00000
  H5 H 0.24608 0.77354 0.06902 1.00000
  H6 H 0.73114 0.25139 0.93673 1.00000
  H7 H 0.13758 0.85610 0.71817 1.00000
  H8 H 0.23531 0.20438 0.37486 1.00000
  H9 H 0.77354 0.24608 0.56902 1.00000
  H10 H 0.20438 0.23531 0.87486 1.00000
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