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Cd(SbH)2

Alexandria ALEX

Alex-ID: agm005963686 · Space group: C2/m (#12)

Basic Information

Formula
Cd(SbH)2
Alex-ID
agm005963686
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.41
ų
Cell a
3.3587
Å
Cell b
3.1827
Å
Cell c
11.6732
Å
α angle
113.51
°
β angle
89.49
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(SbH)2
Cd
1.00 · 20.0%
Sb
2.00 · 40.0%
H
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
0.2724
eV/atom
Corrected total energy
-14.2856
eV
Raw total energy
-14.2856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1556
eV
DOS at Fermi level
0.6565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_119_spg12

Decomposition

SbH3 CdSb Sb

Computed at

2023-07-10 17:21:47.607916

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: agm005963686).

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 agm005963686
data_agm005963686
_cell_length_a     3.35870
_cell_length_b     3.18268
_cell_length_c     11.67318
_cell_angle_alpha  113.50676
_cell_angle_beta   89.49036
_cell_angle_gamma  60.64247
_cell_volume       96.41422
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.36791 0.27007 0.63757 1.00000
  Sb2 Sb 0.63209 0.72993 0.36243 1.00000
  H1 H 0.75906 0.48205 0.90738 1.00000
  H2 H 0.24094 0.51795 0.09262 1.00000
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