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Cu6AuSe8

Alexandria ALEX

Alex-ID: agm072965231 · Space group: P-1 (#2)

Basic Information

Formula
Cu6AuSe8
Alex-ID
agm072965231
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.46
ų
Cell a
6.2608
Å
Cell b
6.8999
Å
Cell c
7.5889
Å
α angle
94.74
°
β angle
106.64
°
γ angle
91.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6AuSe8
Cu
6.00 · 40.0%
Au
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-56.2311
eV
Raw total energy
-56.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_114_spg148

Decomposition

AuSe Se CuSe

Computed at

2024-10-06 01:07:05.412047

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: agm072965231).

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 agm072965231
data_agm072965231
_cell_length_a     6.26085
_cell_length_b     6.89992
_cell_length_c     7.58893
_cell_angle_alpha  94.73521
_cell_angle_beta   106.63546
_cell_angle_gamma  91.97517
_cell_volume       312.46350
_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 0.06571 0.65419 0.15304 1.00000
  Cu2 Cu 0.36311 0.15788 0.48861 1.00000
  Cu3 Cu 0.56847 0.31927 0.25741 1.00000
  Cu4 Cu 0.93429 0.34581 0.84696 1.00000
  Cu5 Cu 0.63689 0.84212 0.51139 1.00000
  Cu6 Cu 0.43153 0.68073 0.74259 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16484 0.30726 0.20274 1.00000
  Se2 Se 0.83516 0.69274 0.79726 1.00000
  Se3 Se 0.76190 0.17884 0.52823 1.00000
  Se4 Se 0.39264 0.77770 0.04043 1.00000
  Se5 Se 0.29167 0.34687 0.74548 1.00000
  Se6 Se 0.23810 0.82116 0.47177 1.00000
  Se7 Se 0.60736 0.22230 0.95957 1.00000
  Se8 Se 0.70833 0.65313 0.25452 1.00000
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