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Sr2Ga

Alexandria ALEX

Alex-ID: agm013963371 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ga
Alex-ID
agm013963371
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.68
ų
Cell a
8.6223
Å
Cell b
8.6223
Å
Cell c
6.5907
Å
α angle
79.25
°
β angle
100.75
°
γ angle
149.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga
Sr
4.00 · 66.7%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-14.4249
eV
Raw total energy
-14.4249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.7058
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2_22_spg12

Decomposition

Sr8Ga7 Sr

Computed at

2025-04-14 10:32:12

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: agm013963371).

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 agm013963371
data_agm013963371
_cell_length_a     8.62231
_cell_length_b     8.62231
_cell_length_c     6.59075
_cell_angle_alpha  79.24825
_cell_angle_beta   100.75175
_cell_angle_gamma  149.68253
_cell_volume       242.67583
_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 0.15964 0.84036 0.32271 1.00000
  Sr2 Sr 0.84036 0.15964 0.67729 1.00000
  Sr3 Sr 0.41294 0.58706 0.20667 1.00000
  Sr4 Sr 0.58706 0.41294 0.79333 1.00000
  Ga1 Ga 0.23362 0.76638 0.87679 1.00000
  Ga2 Ga 0.76638 0.23362 0.12321 1.00000
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