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Cs3(CdSb)2

Alexandria ALEX

Alex-ID: agm009985196 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(CdSb)2
Alex-ID
agm009985196
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.02
ų
Cell a
4.9657
Å
Cell b
4.9657
Å
Cell c
16.9823
Å
α angle
81.23
°
β angle
81.23
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(CdSb)2
Cs
3.00 · 42.9%
Cd
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-15.0669
eV
Raw total energy
-15.0669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.4749
Total magnetisation
0.1462
μB

Additional Information

Prototype ID

A2B2C3_569_spg12

Decomposition

CsCd11 Cs4CdSb2 CsCdSb

Computed at

2024-03-03 07:16:15.086905

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: agm009985196).

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 agm009985196
data_agm009985196
_cell_length_a     4.96568
_cell_length_b     4.96568
_cell_length_c     16.98232
_cell_angle_alpha  81.22994
_cell_angle_beta   81.22994
_cell_angle_gamma  60.00946
_cell_volume       357.01642
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.12286 0.12286 0.64669 1.00000
  Cs3 Cs 0.87714 0.87714 0.35331 1.00000
  Cd1 Cd 0.27182 0.27182 0.17706 1.00000
  Cd2 Cd 0.72818 0.72818 0.82294 1.00000
  Sb1 Sb 0.39623 0.39623 0.81887 1.00000
  Sb2 Sb 0.60377 0.60377 0.18113 1.00000
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