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Ca3Cd7Au4

Alexandria ALEX

Alex-ID: agm005697705 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Cd7Au4
Alex-ID
agm005697705
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.44
ų
Cell a
4.5216
Å
Cell b
8.6324
Å
Cell c
9.4237
Å
α angle
71.96
°
β angle
76.12
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd7Au4
Ca
3.00 · 21.4%
Cd
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4411
eV/atom
Corrected total energy
-31.7562
eV
Raw total energy
-31.7562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
6.9215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CaCd2Au Ca(Cd2Au)2 CaCdAu

Computed at

2023-06-29 16:30:29.339872

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: agm005697705).

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 agm005697705
data_agm005697705
_cell_length_a     4.52156
_cell_length_b     8.63242
_cell_length_c     9.42374
_cell_angle_alpha  71.95580
_cell_angle_beta   76.11921
_cell_angle_gamma  74.81753
_cell_volume       332.43898
_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 0.30106 0.18709 0.21079 1.00000
  Ca2 Ca 0.69894 0.81291 0.78921 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32551 0.83615 0.51284 1.00000
  Cd2 Cd 0.48871 0.20985 0.81272 1.00000
  Cd3 Cd 0.83805 0.38981 0.93409 1.00000
  Cd4 Cd 0.67449 0.16385 0.48716 1.00000
  Cd5 Cd 0.16195 0.61019 0.06591 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51128 0.79015 0.18728 1.00000
  Au1 Au 0.65843 0.44135 0.24180 1.00000
  Au2 Au 0.34157 0.55865 0.75820 1.00000
  Au3 Au 0.88323 0.91140 0.32214 1.00000
  Au4 Au 0.11677 0.08860 0.67786 1.00000
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