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Sr3GaAs5

Alexandria ALEX

Alex-ID: agm072179871 · Space group: Imm2 (#44)

Basic Information

Formula
Sr3GaAs5
Alex-ID
agm072179871
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
270.09
ų
Cell a
8.4232
Å
Cell b
8.4232
Å
Cell c
8.4232
Å
α angle
152.21
°
β angle
90.52
°
γ angle
96.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3GaAs5
Sr
3.00 · 33.3%
Ga
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.6639
eV/atom
Corrected total energy
-37.3203
eV
Raw total energy
-37.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
3.6274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1095_spg44

Decomposition

Sr3As4 GaAs

Computed at

2024-09-24 08:24:48.632503

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: agm072179871).

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 agm072179871
data_agm072179871
_cell_length_a     8.42321
_cell_length_b     8.42321
_cell_length_c     8.42321
_cell_angle_alpha  152.21372
_cell_angle_beta   90.52196
_cell_angle_gamma  96.09617
_cell_volume       270.09095
_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 0.65779 0.87646 0.78133 1.00000
  Sr2 Sr 0.09512 0.87646 0.21867 1.00000
  Sr3 Sr 0.11768 0.61768 0.50000 1.00000
  Ga1 Ga 0.69962 0.69962 0.00000 1.00000
  As1 As 0.84296 0.34296 0.50000 1.00000
  As2 As 0.76921 0.58523 0.18398 1.00000
  As3 As 0.40126 0.58523 0.81602 1.00000
  As4 As 0.37003 0.16906 0.20097 1.00000
  As5 As 0.96810 0.16906 0.79903 1.00000
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