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Cu3SeI

Alexandria ALEX

Alex-ID: agm005406817 · Space group: P1 (#1)

Basic Information

Formula
Cu3SeI
Alex-ID
agm005406817
Elements
3
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.25
ų
Cell a
4.0026
Å
Cell b
4.2695
Å
Cell c
7.3991
Å
α angle
87.66
°
β angle
88.45
°
γ angle
62.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3SeI
Cu
3.00 · 60.0%
Se
1.00 · 20.0%
I
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.0585
eV/atom
Corrected total energy
-17.8133
eV
Raw total energy
-17.8133
eV

Electronic Structure

Indirect band gap
0.3496
eV
Direct band gap
0.3496
eV
DOS at Fermi level
0.0623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7116_spg8

Decomposition

Cu3Se2 Cu Cu3I4

Computed at

2023-03-01 17:44:58.460067

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: agm005406817).

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 agm005406817
data_agm005406817
_cell_length_a     4.00264
_cell_length_b     4.26949
_cell_length_c     7.39913
_cell_angle_alpha  87.66098
_cell_angle_beta   88.44946
_cell_angle_gamma  62.68883
_cell_volume       112.25163
_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 0.54994 0.86103 0.80230 1.00000
  Cu2 Cu 0.24230 0.49135 0.66673 1.00000
  Cu3 Cu 0.85130 0.23692 0.91021 1.00000
  Se1 Se 0.14812 0.61755 0.98522 1.00000
  I1 I 0.42074 0.95871 0.45811 1.00000
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