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SrThGa4

Alexandria ALEX

Alex-ID: agm005778040 · Space group: I-4m2 (#119)

Basic Information

Formula
SrThGa4
Alex-ID
agm005778040
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
142.44
ų
Cell a
4.3315
Å
Cell b
4.3315
Å
Cell c
8.1866
Å
α angle
105.34
°
β angle
105.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrThGa4
Sr
1.00 · 16.7%
Th
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.5133
eV/atom
Corrected total energy
-24.3091
eV
Raw total energy
-24.3091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1779
eV
DOS at Fermi level
3.6740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_479_spg119

Decomposition

ThGa2 SrGa2

Computed at

2023-07-28 08:44:11.525690

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: agm005778040).

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 agm005778040
data_agm005778040
_cell_length_a     4.33147
_cell_length_b     4.33147
_cell_length_c     8.18661
_cell_angle_alpha  105.33998
_cell_angle_beta   105.33998
_cell_angle_gamma  90.00000
_cell_volume       142.44014
_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
  Sr1 Sr 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66505 0.16505 0.33009 1.00000
  Ga2 Ga 0.58109 0.58109 0.16218 1.00000
  Ga3 Ga 0.83495 0.33495 0.66991 1.00000
  Ga4 Ga 0.41891 0.41891 0.83782 1.00000
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