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Cu4Se3I

Alexandria ALEX

Alex-ID: agm003556583 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Cu4Se3I
Alex-ID
agm003556583
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
359.76
ų
Cell a
6.6905
Å
Cell b
6.8352
Å
Cell c
7.8668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Se3I
Cu
8.00 · 50.0%
Se
6.00 · 37.5%
I
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.0892
eV/atom
Corrected total energy
-58.7503
eV
Raw total energy
-58.7503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_442_spg31

Decomposition

Cu3Se2 CuSe Cu3I4

Computed at

2022-03-22 11:05:16.837138

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: agm003556583).

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 agm003556583
data_agm003556583
_cell_length_a     6.69054
_cell_length_b     6.83518
_cell_length_c     7.86680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.75712
_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 0.14243 0.79686 0.00000 1.00000
  Cu2 Cu 0.59341 0.15678 0.00000 1.00000
  Cu3 Cu 0.14564 0.34742 0.27016 1.00000
  Cu4 Cu 0.64564 0.65258 0.22984 1.00000
  Cu5 Cu 0.09341 0.84322 0.50000 1.00000
  Cu6 Cu 0.64243 0.20314 0.50000 1.00000
  Cu7 Cu 0.64564 0.65258 0.77016 1.00000
  Cu8 Cu 0.14564 0.34742 0.72984 1.00000
  Se1 Se 0.49589 0.82267 0.00000 1.00000
  Se2 Se 0.99861 0.66437 0.25231 1.00000
  Se3 Se 0.49861 0.33563 0.24769 1.00000
  Se4 Se 0.99589 0.17733 0.50000 1.00000
  Se5 Se 0.49861 0.33563 0.75231 1.00000
  Se6 Se 0.99861 0.66437 0.74769 1.00000
  I1 I 0.99504 0.15958 0.00000 1.00000
  I2 I 0.49504 0.84042 0.50000 1.00000
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