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RbZnCdAu

Alexandria ALEX

Alex-ID: agm019987154 · Space group: R3m (#160)

Basic Information

Formula
RbZnCdAu
Alex-ID
agm019987154
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
123.03
ų
Cell a
4.6823
Å
Cell b
4.6823
Å
Cell c
7.0267
Å
α angle
70.41
°
β angle
109.59
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnCdAu
Rb
1.00 · 25.0%
Zn
1.00 · 25.0%
Cd
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-7.1895
eV
Raw total energy
-7.1895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
1.0320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1617_spg1

Decomposition

RbCd2Au RbZn2Au

Computed at

2025-03-01 00:54:57

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: agm019987154).

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 agm019987154
data_agm019987154
_cell_length_a     4.68231
_cell_length_b     4.68231
_cell_length_c     7.02672
_cell_angle_alpha  70.41288
_cell_angle_beta   109.58712
_cell_angle_gamma  119.98589
_cell_volume       123.02938
_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 0.52445 0.47555 0.73412 1.00000
  Zn1 Zn 0.99797 0.00203 0.15488 1.00000
  Cd1 Cd 0.71388 0.28612 0.30159 1.00000
  Au1 Au 0.33314 0.66686 0.16029 1.00000
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