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Rb4Cd2Au

Alexandria ALEX

Alex-ID: agm005995842 · Space group: P-1 (#2)

Basic Information

Formula
Rb4Cd2Au
Alex-ID
agm005995842
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
651.61
ų
Cell a
8.2468
Å
Cell b
8.6996
Å
Cell c
11.2020
Å
α angle
71.15
°
β angle
68.50
°
γ angle
62.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cd2Au
Rb
8.00 · 57.1%
Cd
4.00 · 28.6%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-19.4531
eV
Raw total energy
-19.4531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
6.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2780_spg12

Decomposition

Rb2Cd3 Rb2CdAu Rb

Computed at

2023-10-19 19:26:58

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: agm005995842).

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 agm005995842
data_agm005995842
_cell_length_a     8.24680
_cell_length_b     8.69963
_cell_length_c     11.20198
_cell_angle_alpha  71.15477
_cell_angle_beta   68.49699
_cell_angle_gamma  62.49409
_cell_volume       651.60830
_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 0.78145 0.07873 0.92787 1.00000
  Rb2 Rb 0.79004 0.67129 0.32219 1.00000
  Rb3 Rb 0.28382 0.13336 0.86829 1.00000
  Rb4 Rb 0.92089 0.12143 0.25959 1.00000
  Rb5 Rb 0.28641 0.63761 0.77009 1.00000
  Rb6 Rb 0.28768 0.61662 0.38175 1.00000
  Rb7 Rb 0.65067 0.62849 0.99051 1.00000
  Rb8 Rb 0.28515 0.11254 0.47988 1.00000
  Cd1 Cd 0.86655 0.48463 0.66009 1.00000
  Cd2 Cd 0.70473 0.26541 0.58990 1.00000
  Cd3 Cd 0.28553 0.37497 0.12485 1.00000
  Cd4 Cd 0.78554 0.87503 0.62493 1.00000
  Au1 Au 0.41404 0.99237 0.17692 1.00000
  Au2 Au 0.15749 0.75751 0.07314 1.00000
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