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CaAl2Sb

Alexandria ALEX

Alex-ID: agm002787216 · Space group: I-42d (#122)

Basic Information

Formula
CaAl2Sb
Alex-ID
agm002787216
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.67
ų
Cell a
8.2841
Å
Cell b
8.2841
Å
Cell c
6.5999
Å
α angle
51.13
°
β angle
51.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2Sb
Sb
2.00 · 25.0%
Ca
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3538
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-28.3172
eV
Raw total energy
-28.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca3AlSb3 Al

Computed at

2016-01-13 09:02:56

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: agm002787216).

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 agm002787216
data_agm002787216
_cell_length_a     8.28412
_cell_length_b     8.28412
_cell_length_c     6.59992
_cell_angle_alpha  51.12725
_cell_angle_beta   51.12725
_cell_angle_gamma  90.00000
_cell_volume       208.66987
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.66507 0.12500 0.25000 1.00000
  Al2 Al 0.08493 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.33493 0.75000 1.00000
  Al4 Al 0.87500 0.91507 0.75000 1.00000
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