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CdInClO

Alexandria ALEX

Alex-ID: agm005216612 · Space group: R-3m (#166)

Basic Information

Formula
CdInClO
Alex-ID
agm005216612
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.13
ų
Cell a
3.8116
Å
Cell b
3.8116
Å
Cell c
15.9793
Å
α angle
83.15
°
β angle
83.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInClO
Cd
2.00 · 25.0%
In
2.00 · 25.0%
Cl
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2894
eV/atom
Formation energy
-1.0994
eV/atom
Corrected total energy
-28.6061
eV
Raw total energy
-27.2015
eV

Electronic Structure

Indirect band gap
0.2262
eV
Direct band gap
0.5757
eV
DOS at Fermi level
0.2790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

InO CdCl2 Cd

Computed at

2022-07-10 16:40:01.637887

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: agm005216612).

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 agm005216612
data_agm005216612
_cell_length_a     3.81161
_cell_length_b     3.81161
_cell_length_c     15.97928
_cell_angle_alpha  83.15019
_cell_angle_beta   83.15019
_cell_angle_gamma  60.00000
_cell_volume       199.13422
_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 0.14095 0.14095 0.57714 1.00000
  Cd2 Cd 0.85905 0.85905 0.42286 1.00000
  In1 In 0.69947 0.69947 0.90158 1.00000
  In2 In 0.30053 0.30053 0.09842 1.00000
  Cl1 Cl 0.59773 0.59773 0.20682 1.00000
  Cl2 Cl 0.40227 0.40227 0.79318 1.00000
  O1 O 0.80714 0.80714 0.57858 1.00000
  O2 O 0.19286 0.19286 0.42142 1.00000
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