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AlSnSb

Alexandria ALEX

Alex-ID: agm002051963 · Space group: P1 (#1)

Basic Information

Formula
AlSnSb
Alex-ID
agm002051963
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
152.49
ų
Cell a
4.1334
Å
Cell b
6.1044
Å
Cell c
6.6239
Å
α angle
98.33
°
β angle
106.24
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSnSb
Sb
2.00 · 33.3%
Sn
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1945
eV/atom
Formation energy
0.0851
eV/atom
Corrected total energy
-23.2310
eV
Raw total energy
-23.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0742
eV
DOS at Fermi level
2.4665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_822_spg2

Decomposition

Sn AlSb

Computed at

2021-09-24 18:40:30

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: agm002051963).

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 agm002051963
data_agm002051963
_cell_length_a     4.13343
_cell_length_b     6.10439
_cell_length_c     6.62390
_cell_angle_alpha  98.32720
_cell_angle_beta   106.23646
_cell_angle_gamma  102.95815
_cell_volume       152.48740
_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
  Sb1 Sb 0.75340 0.84314 0.94820 1.00000
  Sb2 Sb 0.34013 0.39403 0.24633 1.00000
  Sn1 Sn 0.02920 0.78576 0.56611 1.00000
  Sn2 Sn 0.62960 0.32559 0.85427 1.00000
  Al1 Al 0.94107 0.26039 0.51458 1.00000
  Al2 Al 0.39931 0.88722 0.25095 1.00000
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