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Cd3Ni7Au2

Alexandria ALEX

Alex-ID: agm024385862 · Space group: R-3m (#166)

Basic Information

Formula
Cd3Ni7Au2
Alex-ID
agm024385862
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.85
ų
Cell a
8.7900
Å
Cell b
8.7900
Å
Cell c
8.7900
Å
α angle
32.86
°
β angle
32.86
°
γ angle
32.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ni7Au2
Cd
3.00 · 25.0%
Ni
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-49.0149
eV
Raw total energy
-49.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
14.3430
Total magnetisation
2.1852
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Cd3Au2 Ni

Computed at

2025-05-17 05:54:10

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: agm024385862).

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 agm024385862
data_agm024385862
_cell_length_a     8.78998
_cell_length_b     8.78998
_cell_length_c     8.78998
_cell_angle_alpha  32.85617
_cell_angle_beta   32.85617
_cell_angle_gamma  32.85617
_cell_volume       177.85305
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.14206 0.14206 0.14206 1.00000
  Cd3 Cd 0.85794 0.85794 0.85794 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08663 0.59191 0.59191 1.00000
  Ni3 Ni 0.59191 0.59191 0.08663 1.00000
  Ni4 Ni 0.59191 0.08663 0.59191 1.00000
  Ni5 Ni 0.91337 0.40809 0.40809 1.00000
  Ni6 Ni 0.40809 0.91337 0.40809 1.00000
  Ni7 Ni 0.40809 0.40809 0.91337 1.00000
  Au1 Au 0.33388 0.33388 0.33388 1.00000
  Au2 Au 0.66612 0.66612 0.66612 1.00000
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