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CuAuI4

Alexandria ALEX

Alex-ID: agm005757694 · Space group: P3_121 (#152)

Basic Information

Formula
CuAuI4
Alex-ID
agm005757694
Elements
3
Sites
18
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
828.60
ų
Cell a
7.3415
Å
Cell b
7.3415
Å
Cell c
17.7521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAuI4
Cu
3.00 · 16.7%
Au
3.00 · 16.7%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-40.7712
eV
Raw total energy
-40.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_78_spg152

Decomposition

AuI3 AuI Cu3I4

Computed at

2023-07-28 08:04:35.059058

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: agm005757694).

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 agm005757694
data_agm005757694
_cell_length_a     7.34147
_cell_length_b     7.34148
_cell_length_c     17.75208
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00007
_cell_angle_gamma  120.00007
_cell_volume       828.60277
_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 0.00000 0.46119 0.66667 1.00000
  Cu2 Cu 0.53881 0.53881 0.00000 1.00000
  Cu3 Cu 0.46119 0.00000 0.33333 1.00000
  Au1 Au 0.00000 0.50087 0.16667 1.00000
  Au2 Au 0.49913 0.49913 0.50000 1.00000
  Au3 Au 0.50087 0.00000 0.83333 1.00000
  I1 I 0.13953 0.79677 0.75046 1.00000
  I2 I 0.07861 0.76750 0.28535 1.00000
  I3 I 0.23250 0.31111 0.61868 1.00000
  I4 I 0.20323 0.34276 0.08380 1.00000
  I5 I 0.65724 0.86047 0.41713 1.00000
  I6 I 0.68888 0.92139 0.95201 1.00000
  I7 I 0.34276 0.20323 0.91620 1.00000
  I8 I 0.31111 0.23250 0.38132 1.00000
  I9 I 0.92139 0.68888 0.04799 1.00000
  I10 I 0.86047 0.65724 0.58287 1.00000
  I11 I 0.79677 0.13953 0.24954 1.00000
  I12 I 0.76750 0.07861 0.71465 1.00000
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