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Sr2Th(GaNi)2

Alexandria ALEX

Alex-ID: agm024295154 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Th(GaNi)2
Alex-ID
agm024295154
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.16
ų
Cell a
12.0683
Å
Cell b
12.0683
Å
Cell c
12.0683
Å
α angle
20.53
°
β angle
20.53
°
γ angle
20.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Th(GaNi)2
Sr
2.00 · 28.6%
Th
1.00 · 14.3%
Ga
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.4099
eV/atom
Corrected total energy
-31.2969
eV
Raw total energy
-31.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
6.0768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

Sr8Ga7 ThGaNi4 ThGaNi Sr

Computed at

2025-05-07 18:03:12

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: agm024295154).

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 agm024295154
data_agm024295154
_cell_length_a     12.06831
_cell_length_b     12.06831
_cell_length_c     12.06831
_cell_angle_alpha  20.52700
_cell_angle_beta   20.52700
_cell_angle_gamma  20.52700
_cell_volume       189.16180
_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 0.88707 0.88707 0.88707 1.00000
  Sr2 Sr 0.11293 0.11293 0.11293 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.38747 0.38747 0.38747 1.00000
  Ga2 Ga 0.61253 0.61253 0.61253 1.00000
  Ni1 Ni 0.28324 0.28324 0.28324 1.00000
  Ni2 Ni 0.71676 0.71676 0.71676 1.00000
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