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Cs2SrGa

Alexandria ALEX

Alex-ID: agm005498825 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SrGa
Alex-ID
agm005498825
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
606.17
ų
Cell a
10.3153
Å
Cell b
10.3153
Å
Cell c
10.3153
Å
α angle
95.31
°
β angle
95.31
°
γ angle
144.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SrGa
Cs
4.00 · 50.0%
Sr
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4060
eV/atom
Formation energy
0.1981
eV/atom
Corrected total energy
-11.2787
eV
Raw total energy
-11.2787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.0234
Total magnetisation
0.0145
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Sr8Ga7 SrGa2 Cs

Computed at

2023-03-20 09:57:33.554038

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: agm005498825).

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 agm005498825
data_agm005498825
_cell_length_a     10.31530
_cell_length_b     10.31530
_cell_length_c     10.31530
_cell_angle_alpha  95.31363
_cell_angle_beta   95.31363
_cell_angle_gamma  144.56613
_cell_volume       606.16841
_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
  Cs1 Cs 0.62500 0.27013 0.14513 1.00000
  Cs2 Cs 0.12500 0.47987 0.85487 1.00000
  Cs3 Cs 0.72987 0.87500 0.35487 1.00000
  Cs4 Cs 0.52013 0.37500 0.64513 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
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