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Cd(HI)2

Alexandria ALEX

Alex-ID: agm007298024 · Space group: C2/m (#12)

Basic Information

Formula
Cd(HI)2
Alex-ID
agm007298024
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.40
ų
Cell a
4.3002
Å
Cell b
4.3002
Å
Cell c
9.3188
Å
α angle
91.25
°
β angle
91.25
°
γ angle
60.14
°

Composition

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

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3977
eV/atom
Corrected total energy
-12.4918
eV
Raw total energy
-12.4918
eV

Electronic Structure

Indirect band gap
2.4297
eV
Direct band gap
2.6281
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_88_spg12

Decomposition

Cd(HI)2

Computed at

2024-04-07 01:41:48

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: agm007298024).

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 agm007298024
data_agm007298024
_cell_length_a     4.30023
_cell_length_b     4.30023
_cell_length_c     9.31879
_cell_angle_alpha  91.24742
_cell_angle_beta   91.24742
_cell_angle_gamma  60.13774
_cell_volume       149.39534
_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
  H1 H 0.03411 0.03411 0.53046 1.00000
  H2 H 0.96589 0.96589 0.46954 1.00000
  I1 I 0.32803 0.32803 0.81442 1.00000
  I2 I 0.67197 0.67197 0.18558 1.00000
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