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Sr2ThGa4

Alexandria ALEX

Alex-ID: agm012920168 · Space group: Immm (#71)

Basic Information

Formula
Sr2ThGa4
Alex-ID
agm012920168
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.07
ų
Cell a
10.5045
Å
Cell b
10.5045
Å
Cell c
10.5045
Å
α angle
155.86
°
β angle
156.34
°
γ angle
34.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ThGa4
Sr
2.00 · 28.6%
Th
1.00 · 14.3%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.4827
eV/atom
Corrected total energy
-26.2979
eV
Raw total energy
-26.2979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
3.6437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Sr8Ga7 ThGa2 SrGa2

Computed at

2025-04-18 02:34:17

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: agm012920168).

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 agm012920168
data_agm012920168
_cell_length_a     10.50445
_cell_length_b     10.50445
_cell_length_c     10.50445
_cell_angle_alpha  155.85656
_cell_angle_beta   156.34011
_cell_angle_gamma  34.05831
_cell_volume       190.06751
_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 0.31772 0.31772 0.00000 1.00000
  Sr2 Sr 0.68228 0.68228 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.12901 0.12901 0.00000 1.00000
  Ga2 Ga 0.87099 0.87099 0.00000 1.00000
  Ga3 Ga 0.56119 0.06119 0.50000 1.00000
  Ga4 Ga 0.43881 0.93881 0.50000 1.00000
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