Navigation

HEAS Data Platform · Materials Science Database

Ca(SnSb2)2

Alexandria ALEX

Alex-ID: agm096311069 · Space group: Cm (#8)

Basic Information

Formula
Ca(SnSb2)2
Alex-ID
agm096311069
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
225.30
ų
Cell a
4.3950
Å
Cell b
6.4263
Å
Cell c
8.2744
Å
α angle
89.12
°
β angle
74.62
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SnSb2)2
Ca
1.00 · 14.3%
Sn
2.00 · 28.6%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-28.1705
eV
Raw total energy
-28.1705
eV

Electronic Structure

Indirect band gap
0.1231
eV
Direct band gap
0.1844
eV
DOS at Fermi level
0.4302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

Ca(SnSb)2 Sb

Computed at

2025-04-10 15:24:38

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: agm096311069).

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 agm096311069
data_agm096311069
_cell_length_a     4.39502
_cell_length_b     6.42634
_cell_length_c     8.27438
_cell_angle_alpha  89.12335
_cell_angle_beta   74.61724
_cell_angle_gamma  89.98538
_cell_volume       225.30023
_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 0.15762 0.45014 0.89917 1.00000
  Sn1 Sn 0.06812 0.97393 0.07821 1.00000
  Sn2 Sn 0.37863 0.02893 0.45599 1.00000
  Sb1 Sb 0.67651 0.82455 0.86122 1.00000
  Sb2 Sb 0.93882 0.64066 0.33740 1.00000
  Sb3 Sb 0.77610 0.20118 0.66156 1.00000
  Sb4 Sb 0.50420 0.38062 0.20644 1.00000
Get direct link