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GaSnSbAu3

Alexandria ALEX

Alex-ID: agm005033262 · Space group: P2_1/m (#11)

Basic Information

Formula
GaSnSbAu3
Alex-ID
agm005033262
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
263.88
ų
Cell a
4.1867
Å
Cell b
5.7668
Å
Cell c
10.9297
Å
α angle
90.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSnSbAu3
Ga
2.00 · 16.7%
Sn
2.00 · 16.7%
Sb
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1028
eV/atom
Corrected total energy
-43.2063
eV
Raw total energy
-43.2063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1182
eV
DOS at Fermi level
4.4755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_447_spg11

Decomposition

GaAu2 GaAu Sb2Au SnAu

Computed at

2022-07-05 19:33:59.162773

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: agm005033262).

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 agm005033262
data_agm005033262
_cell_length_a     4.18668
_cell_length_b     5.76681
_cell_length_c     10.92968
_cell_angle_alpha  90.34594
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.87918
_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
  Ga1 Ga 0.25000 0.68903 0.06006 1.00000
  Ga2 Ga 0.75000 0.31097 0.93994 1.00000
  Sn1 Sn 0.25000 0.17975 0.61473 1.00000
  Sn2 Sn 0.75000 0.82025 0.38527 1.00000
  Sb1 Sb 0.25000 0.21584 0.26753 1.00000
  Sb2 Sb 0.75000 0.78416 0.73247 1.00000
  Au1 Au 0.75000 0.98400 0.10804 1.00000
  Au2 Au 0.25000 0.01600 0.89196 1.00000
  Au3 Au 0.25000 0.67594 0.54473 1.00000
  Au4 Au 0.75000 0.32406 0.45527 1.00000
  Au5 Au 0.75000 0.49906 0.17094 1.00000
  Au6 Au 0.25000 0.50094 0.82906 1.00000
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