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Cu2AuI4

Alexandria ALEX

Alex-ID: agm002014351 · Space group: Cm (#8)

Basic Information

Formula
Cu2AuI4
Alex-ID
agm002014351
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
244.95
ų
Cell a
8.4073
Å
Cell b
7.4201
Å
Cell c
4.2555
Å
α angle
106.68
°
β angle
104.69
°
γ angle
80.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AuI4
I
4.00 · 57.1%
Au
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.0866
eV/atom
Corrected total energy
-18.4037
eV
Raw total energy
-18.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1895_spg2

Decomposition

AuI3 AuI Cu3I4

Computed at

2021-09-16 16:42:28

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: agm002014351).

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 agm002014351
data_agm002014351
_cell_length_a     8.40726
_cell_length_b     7.42008
_cell_length_c     4.25553
_cell_angle_alpha  106.68399
_cell_angle_beta   104.69408
_cell_angle_gamma  80.93594
_cell_volume       244.94757
_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 0.18398 0.37363 0.87268 1.00000
  I2 I 0.92981 0.88333 0.50101 1.00000
  I3 I 0.48665 0.82174 0.74734 1.00000
  I4 I 0.72053 0.35206 0.12969 1.00000
  Au1 Au 0.21494 0.61980 0.51155 1.00000
  Cu1 Cu 0.89247 0.25542 0.66735 1.00000
  Cu2 Cu 0.65970 0.71871 0.28226 1.00000
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