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Rb4CdAu

Alexandria ALEX

Alex-ID: agm005804441 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Rb4CdAu
Alex-ID
agm005804441
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
1,236.22
ų
Cell a
12.0468
Å
Cell b
12.0468
Å
Cell c
12.0468
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CdAu
Rb
16.00 · 66.7%
Cd
4.00 · 16.7%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.0952
eV/atom
Corrected total energy
-34.5699
eV
Raw total energy
-34.5699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
18.6995
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Rb2CdAu Rb

Computed at

2023-07-31 03:35:05.543095

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: agm005804441).

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 agm005804441
data_agm005804441
_cell_length_a     12.04677
_cell_length_b     12.04677
_cell_length_c     12.04677
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1236.22396
_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
  Rb1 Rb 0.39965 0.39965 0.39965 1.00000
  Rb2 Rb 0.80106 0.39965 0.39965 1.00000
  Rb3 Rb 0.39965 0.80106 0.39965 1.00000
  Rb4 Rb 0.39965 0.39965 0.80106 1.00000
  Rb5 Rb 0.55127 0.55127 0.94873 1.00000
  Rb6 Rb 0.94873 0.94873 0.55127 1.00000
  Rb7 Rb 0.55127 0.94873 0.55127 1.00000
  Rb8 Rb 0.94873 0.55127 0.94873 1.00000
  Rb9 Rb 0.94873 0.55127 0.55127 1.00000
  Rb10 Rb 0.55127 0.94873 0.94873 1.00000
  Rb11 Rb 0.19750 0.19750 0.80250 1.00000
  Rb12 Rb 0.80250 0.80250 0.19750 1.00000
  Rb13 Rb 0.19750 0.80250 0.19750 1.00000
  Rb14 Rb 0.80250 0.19750 0.80250 1.00000
  Rb15 Rb 0.80250 0.19750 0.19750 1.00000
  Rb16 Rb 0.19750 0.80250 0.80250 1.00000
  Cd1 Cd 0.18027 0.18027 0.18027 1.00000
  Cd2 Cd 0.45918 0.18027 0.18027 1.00000
  Cd3 Cd 0.18027 0.45918 0.18027 1.00000
  Cd4 Cd 0.18027 0.18027 0.45918 1.00000
  Au1 Au 0.60774 0.60774 0.60774 1.00000
  Au2 Au 0.17678 0.60774 0.60774 1.00000
  Au3 Au 0.60774 0.17678 0.60774 1.00000
  Au4 Au 0.60774 0.60774 0.17678 1.00000
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