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Sr6Ga2Sb

Alexandria ALEX

Alex-ID: agm005804079 · Space group: Immm (#71)

Basic Information

Formula
Sr6Ga2Sb
Alex-ID
agm005804079
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
684.66
ų
Cell a
9.6352
Å
Cell b
9.6352
Å
Cell c
9.6352
Å
α angle
105.05
°
β angle
109.76
°
γ angle
113.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ga2Sb
Sr
12.00 · 66.7%
Ga
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.4299
eV/atom
Corrected total energy
-48.3736
eV
Raw total energy
-48.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
13.0613
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr8Ga7 Sr5Sb3 Sr

Computed at

2023-07-07 05:27:54.866684

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: agm005804079).

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 agm005804079
data_agm005804079
_cell_length_a     9.63520
_cell_length_b     9.63520
_cell_length_c     9.63520
_cell_angle_alpha  105.05163
_cell_angle_beta   109.76310
_cell_angle_gamma  113.71446
_cell_volume       684.66166
_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 0.55079 0.72962 0.82117 1.00000
  Sr2 Sr 0.44921 0.27038 0.17883 1.00000
  Sr3 Sr 0.09155 0.27038 0.82117 1.00000
  Sr4 Sr 0.90845 0.72962 0.17883 1.00000
  Sr5 Sr 0.80430 0.75696 0.56126 1.00000
  Sr6 Sr 0.19570 0.24304 0.43874 1.00000
  Sr7 Sr 0.19570 0.75696 0.95266 1.00000
  Sr8 Sr 0.80430 0.24304 0.04734 1.00000
  Sr9 Sr 0.68714 0.35342 0.66628 1.00000
  Sr10 Sr 0.31286 0.64658 0.33372 1.00000
  Sr11 Sr 0.31286 0.97914 0.66628 1.00000
  Sr12 Sr 0.68714 0.02086 0.33372 1.00000
  Ga1 Ga 0.50000 0.39090 0.89090 1.00000
  Ga2 Ga 0.50000 0.60910 0.10910 1.00000
  Ga3 Ga 0.66148 1.00000 0.66148 1.00000
  Ga4 Ga 0.33852 0.00000 0.33852 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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