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CaCdAu3

Alexandria ALEX

Alex-ID: agm005778487 · Space group: P2_1/c (#14)

Basic Information

Formula
CaCdAu3
Alex-ID
agm005778487
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
430.11
ų
Cell a
5.6970
Å
Cell b
9.9723
Å
Cell c
7.5873
Å
α angle
93.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdAu3
Ca
4.00 · 20.0%
Cd
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.4761
eV/atom
Corrected total energy
-60.5534
eV
Raw total energy
-60.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
6.0703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4925_spg14

Decomposition

Ca4Cd3Au10 Ca2Au7 Ca(CdAu2)2

Computed at

2023-07-03 03:22:46.218016

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: agm005778487).

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 agm005778487
data_agm005778487
_cell_length_a     5.69697
_cell_length_b     9.97234
_cell_length_c     7.58734
_cell_angle_alpha  93.79893
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.10520
_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 0.87045 0.62533 0.19630 1.00000
  Ca2 Ca 0.12955 0.37467 0.80370 1.00000
  Ca3 Ca 0.37045 0.37467 0.30370 1.00000
  Ca4 Ca 0.62955 0.62533 0.69630 1.00000
  Cd1 Cd 0.38517 0.94129 0.67443 1.00000
  Cd2 Cd 0.61483 0.05871 0.32557 1.00000
  Cd3 Cd 0.88517 0.05871 0.82557 1.00000
  Cd4 Cd 0.11483 0.94129 0.17443 1.00000
  Au1 Au 0.10877 0.13407 0.49133 1.00000
  Au2 Au 0.89123 0.86593 0.50867 1.00000
  Au3 Au 0.60877 0.86593 0.00867 1.00000
  Au4 Au 0.39123 0.13407 0.99133 1.00000
  Au5 Au 0.44476 0.77189 0.35998 1.00000
  Au6 Au 0.55524 0.22811 0.64002 1.00000
  Au7 Au 0.94476 0.22811 0.14002 1.00000
  Au8 Au 0.05524 0.77189 0.85998 1.00000
  Au9 Au 0.14071 0.61017 0.54395 1.00000
  Au10 Au 0.85929 0.38983 0.45605 1.00000
  Au11 Au 0.64071 0.38983 0.95605 1.00000
  Au12 Au 0.35929 0.61017 0.04395 1.00000
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