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Ca4Cd2Au

Alexandria ALEX

Alex-ID: agm096602316 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Cd2Au
Alex-ID
agm096602316
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.03
ų
Cell a
6.0515
Å
Cell b
4.8691
Å
Cell c
7.9801
Å
α angle
90.00
°
β angle
91.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Cd2Au
Ca
4.00 · 57.1%
Cd
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2066
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-15.0430
eV
Raw total energy
-15.0430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Ca5CdAu2 CaCd

Computed at

2025-04-10 14:44:56

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: agm096602316).

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 agm096602316
data_agm096602316
_cell_length_a     6.05155
_cell_length_b     4.86915
_cell_length_c     7.98005
_cell_angle_alpha  90.00000
_cell_angle_beta   91.71425
_cell_angle_gamma  90.00000
_cell_volume       235.03404
_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 0.71809 0.50000 0.83151 1.00000
  Ca2 Ca 0.73692 0.00000 0.34035 1.00000
  Ca3 Ca 0.26308 0.00000 0.65965 1.00000
  Ca4 Ca 0.28191 0.50000 0.16849 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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