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TlGaH2

Alexandria ALEX

Alex-ID: agm079206326 · Space group: P1 (#1)

Basic Information

Formula
TlGaH2
Alex-ID
agm079206326
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.22
ų
Cell a
5.2062
Å
Cell b
6.9901
Å
Cell c
6.4241
Å
α angle
84.53
°
β angle
90.37
°
γ angle
86.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaH2
Tl
3.00 · 25.0%
Ga
3.00 · 25.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
0.1381
eV/atom
Corrected total energy
-33.9682
eV
Raw total energy
-33.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6887
eV
DOS at Fermi level
0.9410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_14780_spg1

Decomposition

Tl Ga TlH3

Computed at

2025-05-27 15:07:09

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: agm079206326).

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 agm079206326
data_agm079206326
_cell_length_a     5.20623
_cell_length_b     6.99014
_cell_length_c     6.42408
_cell_angle_alpha  84.52602
_cell_angle_beta   90.37261
_cell_angle_gamma  86.32371
_cell_volume       232.22321
_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 0.83691 0.43755 0.74638 1.00000
  Tl2 Tl 0.51236 0.18235 0.22568 1.00000
  Tl3 Tl 0.52363 0.70987 0.19099 1.00000
  Ga1 Ga 0.31167 0.98198 0.70272 1.00000
  Ga2 Ga 0.00232 0.51844 0.24874 1.00000
  Ga3 Ga 0.09668 0.82046 0.42637 1.00000
  H1 H 0.90206 0.97043 0.27782 1.00000
  H2 H 0.11993 0.11187 0.83731 1.00000
  H3 H 0.51913 0.13214 0.59980 1.00000
  H4 H 0.49220 0.82541 0.85709 1.00000
  H5 H 0.03803 0.30370 0.36562 1.00000
  H6 H 0.14507 0.50579 0.02148 1.00000
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