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ThGa

Alexandria ALEX

Alex-ID: agm008014455 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ThGa
Alex-ID
agm008014455
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
206.35
ų
Cell a
4.1590
Å
Cell b
6.0742
Å
Cell c
8.1683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGa
Th
4.00 · 50.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.5192
eV/atom
Corrected total energy
-45.9600
eV
Raw total energy
-45.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
8.0536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_515_spg62

Decomposition

ThGa

Computed at

2024-08-25 00:11:15.215156

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: agm008014455).

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 agm008014455
data_agm008014455
_cell_length_a     4.15903
_cell_length_b     6.07417
_cell_length_c     8.16828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.35228
_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
  Th1 Th 0.25000 0.61752 0.67600 1.00000
  Th2 Th 0.75000 0.38248 0.32400 1.00000
  Th3 Th 0.75000 0.11752 0.82400 1.00000
  Th4 Th 0.25000 0.88248 0.17600 1.00000
  Ga1 Ga 0.25000 0.12635 0.53715 1.00000
  Ga2 Ga 0.75000 0.87365 0.46285 1.00000
  Ga3 Ga 0.75000 0.62635 0.96285 1.00000
  Ga4 Ga 0.25000 0.37365 0.03715 1.00000
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