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CuAg2AuF8

Alexandria ALEX

Alex-ID: agm062889196 · Space group: P-1 (#2)

Basic Information

Formula
CuAg2AuF8
Alex-ID
agm062889196
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.22
ų
Cell a
4.9608
Å
Cell b
5.1056
Å
Cell c
7.5951
Å
α angle
84.15
°
β angle
84.99
°
γ angle
85.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2AuF8
Cu
1.00 · 8.3%
Ag
2.00 · 16.7%
Au
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.5221
eV/atom
Corrected total energy
-42.7689
eV
Raw total energy
-42.7689
eV

Electronic Structure

Indirect band gap
0.2001
eV
Direct band gap
0.2557
eV
DOS at Fermi level
2.7615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

CuAgF4 AgAuF4

Computed at

2024-12-18 03:04:37

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: agm062889196).

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 agm062889196
data_agm062889196
_cell_length_a     4.96077
_cell_length_b     5.10562
_cell_length_c     7.59509
_cell_angle_alpha  84.14522
_cell_angle_beta   84.98964
_cell_angle_gamma  85.74894
_cell_volume       190.21934
_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 0.00000 0.50000 1.00000
  Ag1 Ag 0.50060 0.50353 0.73438 1.00000
  Ag2 Ag 0.49940 0.49647 0.26562 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18499 0.19988 0.32210 1.00000
  F2 F 0.29553 0.71400 0.99694 1.00000
  F3 F 0.82152 0.81321 0.21719 1.00000
  F4 F 0.81501 0.80012 0.67790 1.00000
  F5 F 0.70447 0.28600 0.00306 1.00000
  F6 F 0.17848 0.18679 0.78281 1.00000
  F7 F 0.27604 0.73798 0.49350 1.00000
  F8 F 0.72396 0.26202 0.50650 1.00000
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