Navigation

HEAS Data Platform · Materials Science Database

Cd8As4Au

Alexandria ALEX

Alex-ID: agm097794094 · Space group: P1 (#1)

Basic Information

Formula
Cd8As4Au
Alex-ID
agm097794094
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.04
ų
Cell a
4.7119
Å
Cell b
9.8867
Å
Cell c
8.8150
Å
α angle
57.30
°
β angle
71.74
°
γ angle
76.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8As4Au
Cd
8.00 · 61.5%
As
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-29.1859
eV
Raw total energy
-29.1859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Cd3Au2 Cd3Au Cd3As2

Computed at

2025-06-02 10:20:02

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: agm097794094).

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 agm097794094
data_agm097794094
_cell_length_a     4.71190
_cell_length_b     9.88671
_cell_length_c     8.81502
_cell_angle_alpha  57.29562
_cell_angle_beta   71.73762
_cell_angle_gamma  76.41616
_cell_volume       327.03795
_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
  Cd1 Cd 0.22238 0.15457 0.19773 1.00000
  Cd2 Cd 0.29214 0.64303 0.12561 1.00000
  Cd3 Cd 0.33807 0.60479 0.60449 1.00000
  Cd4 Cd 0.22101 0.17019 0.63279 1.00000
  Cd5 Cd 0.84952 0.86164 0.35850 1.00000
  Cd6 Cd 0.71393 0.35397 0.38027 1.00000
  Cd7 Cd 0.71610 0.39645 0.89262 1.00000
  Cd8 Cd 0.68308 0.84698 0.76946 1.00000
  As1 As 0.81747 0.07846 0.98664 1.00000
  As2 As 0.09434 0.47638 0.00651 1.00000
  As3 As 0.94944 0.52668 0.49181 1.00000
  As4 As 0.23419 0.92229 0.54611 1.00000
  Au1 Au 0.36834 0.96456 0.00746 1.00000
Get direct link