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ThAlGa

Alexandria ALEX

Alex-ID: agm070092008 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
ThAlGa
Alex-ID
agm070092008
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.22
ų
Cell a
6.0523
Å
Cell b
6.0523
Å
Cell c
6.0523
Å
α angle
138.14
°
β angle
103.27
°
γ angle
91.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlGa
Th
2.00 · 33.3%
Al
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.5512
eV/atom
Corrected total energy
-31.7017
eV
Raw total energy
-31.7017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
1.7305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7387_spg12

Decomposition

ThAlGa

Computed at

2024-12-02 19:49:40

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: agm070092008).

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 agm070092008
data_agm070092008
_cell_length_a     6.05228
_cell_length_b     6.05228
_cell_length_c     6.05228
_cell_angle_alpha  138.14486
_cell_angle_beta   103.26648
_cell_angle_gamma  91.47182
_cell_volume       137.22244
_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 0.24963 0.24963 0.00000 1.00000
  Th2 Th 0.75037 0.75037 0.00000 1.00000
  Al1 Al 0.33242 0.00000 0.33242 1.00000
  Al2 Al 0.66758 0.00000 0.66758 1.00000
  Ga1 Ga 0.16668 0.50000 0.66668 1.00000
  Ga2 Ga 0.83332 0.50000 0.33332 1.00000
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