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AlCoSb2

Alexandria ALEX

Alex-ID: agm004286307 · Space group: Imm2 (#44)

Basic Information

Formula
AlCoSb2
Alex-ID
agm004286307
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
80.12
ų
Cell a
6.5938
Å
Cell b
6.5938
Å
Cell c
6.5938
Å
α angle
152.67
°
β angle
142.35
°
γ angle
47.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCoSb2
Sb
2.00 · 50.0%
Co
1.00 · 25.0%
Al
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4564
eV/atom
Formation energy
0.1595
eV/atom
Corrected total energy
-18.4762
eV
Raw total energy
-18.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
3.3614
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC2_1015_spg71

Decomposition

AlCo Sb

Computed at

2022-04-22 05:08:01

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: agm004286307).

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 agm004286307
data_agm004286307
_cell_length_a     6.59383
_cell_length_b     6.59383
_cell_length_c     6.59383
_cell_angle_alpha  152.66841
_cell_angle_beta   142.35347
_cell_angle_gamma  47.14402
_cell_volume       80.12205
_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 0.93902 0.93902 0.00000 1.00000
  Sb2 Sb 0.23081 0.73081 0.50000 1.00000
  Co1 Co 0.75797 0.25797 0.50000 1.00000
  Al1 Al 0.57220 0.57220 0.00000 1.00000
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