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Rb4Cd3Au5

Alexandria ALEX

Alex-ID: agm005693467 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Cd3Au5
Alex-ID
agm005693467
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.32
ų
Cell a
5.2963
Å
Cell b
6.8152
Å
Cell c
11.7670
Å
α angle
85.01
°
β angle
76.99
°
γ angle
67.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cd3Au5
Rb
4.00 · 33.3%
Cd
3.00 · 25.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.2182
eV/atom
Corrected total energy
-25.6457
eV
Raw total energy
-25.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

RbCd2Au3 Rb3(CdAu)4 RbAu

Computed at

2023-06-29 13:09:16.409837

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: agm005693467).

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 agm005693467
data_agm005693467
_cell_length_a     5.29626
_cell_length_b     6.81523
_cell_length_c     11.76696
_cell_angle_alpha  85.01358
_cell_angle_beta   76.99435
_cell_angle_gamma  67.13505
_cell_volume       381.31737
_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 0.14670 0.70744 0.99917 1.00000
  Rb2 Rb 0.15782 0.02721 0.65715 1.00000
  Rb3 Rb 0.84218 0.97279 0.34285 1.00000
  Rb4 Rb 0.85330 0.29256 0.00083 1.00000
  Cd1 Cd 0.17726 0.38517 0.26031 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.82274 0.61483 0.73969 1.00000
  Au1 Au 0.56311 0.99993 0.87384 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.57715 0.59998 0.24572 1.00000
  Au4 Au 0.42285 0.40002 0.75428 1.00000
  Au5 Au 0.43689 0.00007 0.12616 1.00000
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