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Ca3(AlSb2)2

Alexandria ALEX

Alex-ID: agm005650048 · Space group: Pnnm (#58)

Basic Information

Formula
Ca3(AlSb2)2
Alex-ID
agm005650048
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
533.96
ų
Cell a
4.5251
Å
Cell b
6.9638
Å
Cell c
16.9446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AlSb2)2
Ca
6.00 · 33.3%
Al
4.00 · 22.2%
Sb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.6798
eV/atom
Corrected total energy
-72.2107
eV
Raw total energy
-72.2107
eV

Electronic Structure

Indirect band gap
0.0666
eV
Direct band gap
0.0666
eV
DOS at Fermi level
0.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_3_spg58

Decomposition

Ca3AlSb3 AlSb

Computed at

2023-06-26 16:38:10.277802

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: agm005650048).

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 agm005650048
data_agm005650048
_cell_length_a     4.52510
_cell_length_b     6.96383
_cell_length_c     16.94456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.95729
_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
  Ca1 Ca 0.00000 0.27708 0.80397 1.00000
  Ca2 Ca 0.50000 0.77708 0.69603 1.00000
  Ca3 Ca 0.00000 0.72292 0.19603 1.00000
  Ca4 Ca 0.50000 0.22292 0.30397 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.86204 0.41331 1.00000
  Al2 Al 0.50000 0.36204 0.08669 1.00000
  Al3 Al 0.00000 0.13796 0.58669 1.00000
  Al4 Al 0.50000 0.63796 0.91331 1.00000
  Sb1 Sb 0.50000 0.25484 0.93172 1.00000
  Sb2 Sb 0.50000 0.74516 0.06828 1.00000
  Sb3 Sb 0.00000 0.23614 0.16749 1.00000
  Sb4 Sb 0.00000 0.24516 0.43172 1.00000
  Sb5 Sb 0.50000 0.73614 0.33251 1.00000
  Sb6 Sb 0.00000 0.76386 0.83251 1.00000
  Sb7 Sb 0.00000 0.75484 0.56828 1.00000
  Sb8 Sb 0.50000 0.26386 0.66749 1.00000
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