Navigation

HEAS Data Platform · Materials Science Database

Ca3(CdAu2)2

Alexandria ALEX

Alex-ID: agm005647359 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(CdAu2)2
Alex-ID
agm005647359
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.27
ų
Cell a
4.7202
Å
Cell b
6.1533
Å
Cell c
9.0655
Å
α angle
114.02
°
β angle
90.00
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(CdAu2)2
Ca
3.00 · 33.3%
Cd
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.6256
eV/atom
Corrected total energy
-26.5928
eV
Raw total energy
-26.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0700
eV
DOS at Fermi level
4.4778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Ca3(CdAu2)2

Computed at

2023-06-26 18:54:52.069421

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: agm005647359).

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 agm005647359
data_agm005647359
_cell_length_a     4.72021
_cell_length_b     6.15325
_cell_length_c     9.06546
_cell_angle_alpha  114.02230
_cell_angle_beta   90.00000
_cell_angle_gamma  112.55402
_cell_volume       218.26602
_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 0.64003 0.28006 0.69375 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.35997 0.71994 0.30625 1.00000
  Cd1 Cd 0.66173 0.32345 0.33074 1.00000
  Cd2 Cd 0.33827 0.67655 0.66926 1.00000
  Au1 Au 0.72481 0.44963 0.06718 1.00000
  Au2 Au 0.27519 0.55037 0.93282 1.00000
  Au3 Au 0.93302 0.86605 0.59884 1.00000
  Au4 Au 0.06698 0.13395 0.40116 1.00000
Get direct link