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CaInSb

Alexandria ALEX

Alex-ID: agm005672912 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaInSb
Alex-ID
agm005672912
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.48
ų
Cell a
4.2989
Å
Cell b
5.0044
Å
Cell c
9.1111
Å
α angle
90.00
°
β angle
103.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInSb
Ca
2.00 · 33.3%
In
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.6091
eV/atom
Corrected total energy
-21.4429
eV
Raw total energy
-21.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
0.6106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_330_spg63

Decomposition

Ca5(InSb3)2 Ca11InSb9 In

Computed at

2023-06-17 01:47:40.346345

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: agm005672912).

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 agm005672912
data_agm005672912
_cell_length_a     4.29892
_cell_length_b     5.00444
_cell_length_c     9.11107
_cell_angle_alpha  90.00000
_cell_angle_beta   103.64567
_cell_angle_gamma  90.00000
_cell_volume       190.47974
_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 0.66793 0.75000 0.33586 1.00000
  Ca2 Ca 0.33207 0.25000 0.66414 1.00000
  In1 In 0.53786 0.25000 0.07572 1.00000
  In2 In 0.46214 0.75000 0.92428 1.00000
  Sb1 Sb 0.84806 0.75000 0.69611 1.00000
  Sb2 Sb 0.15194 0.25000 0.30389 1.00000
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