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CuAg5I8

Alexandria ALEX

Alex-ID: agm003680596 · Space group: F-43m (#216)

Basic Information

Formula
CuAg5I8
Alex-ID
agm003680596
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
459.35
ų
Cell a
8.6607
Å
Cell b
8.6607
Å
Cell c
8.6607
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg5I8
Cu
1.00 · 7.1%
Ag
5.00 · 35.7%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-32.8112
eV
Raw total energy
-32.8112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

AgI I Cu3I4

Computed at

2022-04-10 09:28:40.904986

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: agm003680596).

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 agm003680596
data_agm003680596
_cell_length_a     8.66067
_cell_length_b     8.66067
_cell_length_c     8.66067
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       459.34621
_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 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.62388 0.62388 0.12837 1.00000
  Ag3 Ag 0.62388 0.62388 0.62388 1.00000
  Ag4 Ag 0.12837 0.62388 0.62388 1.00000
  Ag5 Ag 0.62388 0.12837 0.62388 1.00000
  I1 I 0.37499 0.87503 0.37499 1.00000
  I2 I 0.87503 0.37499 0.37499 1.00000
  I3 I 0.37499 0.37499 0.37499 1.00000
  I4 I 0.37499 0.37499 0.87503 1.00000
  I5 I 0.86830 0.86830 0.39509 1.00000
  I6 I 0.39509 0.86830 0.86830 1.00000
  I7 I 0.86830 0.86830 0.86830 1.00000
  I8 I 0.86830 0.39509 0.86830 1.00000
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