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ThGa2H7

Alexandria ALEX

Alex-ID: agm006201208 · Space group: P1 (#1)

Basic Information

Formula
ThGa2H7
Alex-ID
agm006201208
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.66
ų
Cell a
6.1172
Å
Cell b
6.1408
Å
Cell c
5.8376
Å
α angle
137.57
°
β angle
40.60
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGa2H7
H
7.00 · 70.0%
Th
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.1279
eV/atom
Corrected total energy
-37.4381
eV
Raw total energy
-37.4381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_612_spg2

Decomposition

GaH6 Th4H15 Ga

Computed at

2023-11-18 14:25:40

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: agm006201208).

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 agm006201208
data_agm006201208
_cell_length_a     6.11718
_cell_length_b     6.14083
_cell_length_c     5.83764
_cell_angle_alpha  137.56570
_cell_angle_beta   40.60055
_cell_angle_gamma  120.66368
_cell_volume       95.65617
_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
  H1 H 0.00140 0.89143 0.36308 1.00000
  H2 H 0.93418 0.73944 0.63138 1.00000
  H3 H 0.47950 0.46703 0.77358 1.00000
  H4 H 0.06945 0.15144 0.14192 1.00000
  H5 H 0.49114 0.05007 0.39319 1.00000
  H6 H 0.38041 0.25651 0.32533 1.00000
  H7 H 0.98528 0.59100 0.85205 1.00000
  Th1 Th 0.92878 0.33587 0.03598 1.00000
  Ga1 Ga 0.33924 0.90943 0.90541 1.00000
  Ga2 Ga 0.62302 0.66516 0.04625 1.00000
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