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Ca3Cd2Au3

Alexandria ALEX

Alex-ID: agm005576752 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3Cd2Au3
Alex-ID
agm005576752
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
401.49
ų
Cell a
5.9579
Å
Cell b
8.8211
Å
Cell c
8.8211
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd2Au3
Ca
6.00 · 37.5%
Cd
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.6086
eV/atom
Corrected total energy
-45.1084
eV
Raw total energy
-45.1084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

CaCdAu CaAu

Computed at

2023-06-05 12:09:29.043908

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: agm005576752).

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 agm005576752
data_agm005576752
_cell_length_a     5.95793
_cell_length_b     8.82115
_cell_length_c     8.82115
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.49152
_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
  Ca1 Ca 0.75000 0.27996 0.00000 1.00000
  Ca2 Ca 0.75000 0.72004 0.72004 1.00000
  Ca3 Ca 0.75000 1.00000 0.27996 1.00000
  Ca4 Ca 0.25000 0.72004 0.00000 1.00000
  Ca5 Ca 0.25000 0.27996 0.27996 1.00000
  Ca6 Ca 0.25000 0.00000 0.72004 1.00000
  Cd1 Cd 0.00000 0.33333 0.66667 1.00000
  Cd2 Cd 0.50000 0.66667 0.33333 1.00000
  Cd3 Cd 0.00000 0.66667 0.33333 1.00000
  Cd4 Cd 0.50000 0.33333 0.66667 1.00000
  Au1 Au 0.75000 0.62055 0.00000 1.00000
  Au2 Au 0.75000 0.37945 0.37945 1.00000
  Au3 Au 0.75000 0.00000 0.62055 1.00000
  Au4 Au 0.25000 0.37945 0.00000 1.00000
  Au5 Au 0.25000 0.62055 0.62055 1.00000
  Au6 Au 0.25000 1.00000 0.37945 1.00000
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