Navigation

HEAS Data Platform · Materials Science Database

Cd(Sn2Sb)2

Alexandria ALEX

Alex-ID: agm096587982 · Space group: P1 (#1)

Basic Information

Formula
Cd(Sn2Sb)2
Alex-ID
agm096587982
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.45
ų
Cell a
4.3553
Å
Cell b
6.2024
Å
Cell c
7.8704
Å
α angle
82.26
°
β angle
88.16
°
γ angle
91.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Sn2Sb)2
Cd
1.00 · 14.3%
Sn
4.00 · 57.1%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-24.6418
eV
Raw total energy
-24.6418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
2.6468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

CdSnSb2 Sn

Computed at

2025-04-10 16:06:53

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: agm096587982).

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 agm096587982
data_agm096587982
_cell_length_a     4.35530
_cell_length_b     6.20241
_cell_length_c     7.87036
_cell_angle_alpha  82.26146
_cell_angle_beta   88.16110
_cell_angle_gamma  91.62230
_cell_volume       210.44581
_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
  Cd1 Cd 0.06574 0.57414 0.95581 1.00000
  Sn1 Sn 0.52160 0.26889 0.82496 1.00000
  Sn2 Sn 0.98634 0.29477 0.33333 1.00000
  Sn3 Sn 0.95328 0.65459 0.58120 1.00000
  Sn4 Sn 0.51445 0.68383 0.23909 1.00000
  Sb1 Sb 0.98468 0.02024 0.03566 1.00000
  Sb2 Sb 0.47392 0.00353 0.52996 1.00000
Get direct link