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Cu2WI8

Alexandria ALEX

Alex-ID: agm005994227 · Space group: C2/m (#12)

Basic Information

Formula
Cu2WI8
Alex-ID
agm005994227
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.11
ų
Cell a
6.5421
Å
Cell b
8.7786
Å
Cell c
8.3714
Å
α angle
121.62
°
β angle
91.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2WI8
I
8.00 · 72.7%
W
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.0322
eV/atom
Corrected total energy
-34.0281
eV
Raw total energy
-34.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
6.8905
Total magnetisation
0.2015
μB

Additional Information

Prototype ID

AB2C8_380_spg12

Decomposition

WI2 I Cu3I4

Computed at

2023-10-12 16:47:47.328898

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: agm005994227).

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 agm005994227
data_agm005994227
_cell_length_a     6.54215
_cell_length_b     8.77861
_cell_length_c     8.37139
_cell_angle_alpha  121.62261
_cell_angle_beta   91.80329
_cell_angle_gamma  90.00000
_cell_volume       409.11162
_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
  I1 I 0.24147 0.70505 0.86040 1.00000
  I2 I 0.75853 0.84465 0.13960 1.00000
  I3 I 0.22771 0.16466 0.32932 1.00000
  I4 I 0.77229 0.83534 0.67068 1.00000
  I5 I 0.24147 0.15535 0.86040 1.00000
  I6 I 0.75853 0.29495 0.13960 1.00000
  I7 I 0.74909 0.33877 0.67755 1.00000
  I8 I 0.25091 0.66123 0.32245 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.62400 0.16955 0.33910 1.00000
  Cu2 Cu 0.37600 0.83045 0.66090 1.00000
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