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CaCdAu2

Alexandria ALEX

Alex-ID: agm015849321 · Space group: Pnma (#62)

Basic Information

Formula
CaCdAu2
Alex-ID
agm015849321
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
365.86
ų
Cell a
4.6405
Å
Cell b
7.6466
Å
Cell c
10.3106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdAu2
Ca
4.00 · 25.0%
Cd
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.5779
eV/atom
Corrected total energy
-47.1681
eV
Raw total energy
-47.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0637
eV
DOS at Fermi level
5.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1088_spg33

Decomposition

CaCdAu2

Computed at

2024-12-16 05:47:17

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: agm015849321).

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 agm015849321
data_agm015849321
_cell_length_a     4.64049
_cell_length_b     7.64661
_cell_length_c     10.31059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.86116
_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 0.25000 0.19438 0.32561 1.00000
  Ca2 Ca 0.25000 0.69438 0.17439 1.00000
  Ca3 Ca 0.75000 0.80562 0.67439 1.00000
  Ca4 Ca 0.75000 0.30562 0.82561 1.00000
  Cd1 Cd 0.75000 0.55023 0.40114 1.00000
  Cd2 Cd 0.25000 0.44977 0.59886 1.00000
  Cd3 Cd 0.75000 0.05023 0.09886 1.00000
  Cd4 Cd 0.25000 0.94977 0.90114 1.00000
  Au1 Au 0.25000 0.27682 0.02963 1.00000
  Au2 Au 0.75000 0.72318 0.97037 1.00000
  Au3 Au 0.25000 0.77682 0.47037 1.00000
  Au4 Au 0.75000 0.22318 0.52963 1.00000
  Au5 Au 0.25000 0.57794 0.85192 1.00000
  Au6 Au 0.75000 0.92206 0.35192 1.00000
  Au7 Au 0.25000 0.07794 0.64808 1.00000
  Au8 Au 0.75000 0.42206 0.14808 1.00000
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