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CdSnH4Cl

Alexandria ALEX

Alex-ID: agm007655591 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CdSnH4Cl
Alex-ID
agm007655591
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.17
ų
Cell a
6.7116
Å
Cell b
6.7116
Å
Cell c
7.7592
Å
α angle
64.50
°
β angle
64.50
°
γ angle
66.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSnH4Cl
Cd
2.00 · 14.3%
Sn
2.00 · 14.3%
H
8.00 · 57.1%
Cl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-40.5707
eV
Raw total energy
-40.5707
eV

Electronic Structure

Indirect band gap
2.0253
eV
Direct band gap
2.1368
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1139_spg12

Decomposition

CdH4Cl Sn

Computed at

2024-02-10 13:14:30

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: agm007655591).

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 agm007655591
data_agm007655591
_cell_length_a     6.71163
_cell_length_b     6.71163
_cell_length_c     7.75922
_cell_angle_alpha  64.49700
_cell_angle_beta   64.49700
_cell_angle_gamma  66.09850
_cell_volume       274.16832
_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 0.13741 0.13741 0.89490 1.00000
  Cd2 Cd 0.86259 0.86259 0.10510 1.00000
  Sn1 Sn 0.75132 0.75132 0.68861 1.00000
  Sn2 Sn 0.24868 0.24868 0.31139 1.00000
  H1 H 0.18389 0.18389 0.57154 1.00000
  H2 H 0.81611 0.81611 0.42846 1.00000
  H3 H 0.15172 0.54294 0.21863 1.00000
  H4 H 0.10769 0.10769 0.28146 1.00000
  H5 H 0.45706 0.84828 0.78137 1.00000
  H6 H 0.54294 0.15172 0.21863 1.00000
  H7 H 0.89231 0.89231 0.71854 1.00000
  H8 H 0.84828 0.45706 0.78137 1.00000
  Cl1 Cl 0.62237 0.62237 0.19001 1.00000
  Cl2 Cl 0.37763 0.37763 0.80999 1.00000
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