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Cu(SeI)2

Alexandria ALEX

Alex-ID: agm005406814 · Space group: Cm (#8)

Basic Information

Formula
Cu(SeI)2
Alex-ID
agm005406814
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
335.96
ų
Cell a
4.2619
Å
Cell b
3.9030
Å
Cell c
20.2347
Å
α angle
90.00
°
β angle
93.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(SeI)2
Cu
2.00 · 20.0%
Se
4.00 · 40.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.0302
eV/atom
Corrected total energy
-28.7845
eV
Raw total energy
-28.7845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2164_spg8

Decomposition

CuSe2I SeI3 Cu3I4

Computed at

2023-03-01 17:43:05.928682

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: agm005406814).

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 agm005406814
data_agm005406814
_cell_length_a     4.26195
_cell_length_b     3.90303
_cell_length_c     20.23472
_cell_angle_alpha  90.00000
_cell_angle_beta   93.52789
_cell_angle_gamma  90.00000
_cell_volume       335.95643
_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
  Cu1 Cu 0.71145 0.00000 0.11410 1.00000
  Cu2 Cu 0.71145 0.50000 0.61410 1.00000
  Se1 Se 0.60710 0.00000 0.54637 1.00000
  Se2 Se 0.60710 0.50000 0.04637 1.00000
  Se3 Se 0.94586 0.00000 0.45946 1.00000
  Se4 Se 0.94586 0.50000 0.95946 1.00000
  I1 I 0.58265 0.00000 0.35007 1.00000
  I2 I 0.58265 0.50000 0.85007 1.00000
  I3 I 0.23031 0.00000 0.18754 1.00000
  I4 I 0.23031 0.50000 0.68754 1.00000
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