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CdSeI

Alexandria ALEX

Alex-ID: agm002018682 · Space group: P1 (#1)

Basic Information

Formula
CdSeI
Alex-ID
agm002018682
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
233.73
ų
Cell a
4.4028
Å
Cell b
7.4308
Å
Cell c
7.9875
Å
α angle
64.27
°
β angle
83.21
°
γ angle
87.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSeI
Cd
2.00 · 33.3%
Se
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.3792
eV/atom
Corrected total energy
-14.2037
eV
Raw total energy
-14.2037
eV

Electronic Structure

Indirect band gap
1.0247
eV
Direct band gap
1.2458
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6896_spg1

Decomposition

CdSe Se CdI2

Computed at

2021-11-13 06:05:32.725928

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: agm002018682).

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 agm002018682
data_agm002018682
_cell_length_a     4.40283
_cell_length_b     7.43081
_cell_length_c     7.98747
_cell_angle_alpha  64.26856
_cell_angle_beta   83.20805
_cell_angle_gamma  87.90889
_cell_volume       233.72544
_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 0.46651 0.74560 0.71476 1.00000
  Cd2 Cd 0.02182 0.21618 0.65482 1.00000
  Se1 Se 0.51498 0.42646 0.64278 1.00000
  Se2 Se 0.91746 0.81679 0.87505 1.00000
  I1 I 0.28927 0.07647 0.38336 1.00000
  I2 I 0.71189 0.63475 0.24833 1.00000
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