Navigation

HEAS Data Platform · Materials Science Database

K2RbCdAu

Alexandria ALEX

Alex-ID: agm005010760 · Space group: Imm2 (#44)

Basic Information

Formula
K2RbCdAu
Alex-ID
agm005010760
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
264.39
ų
Cell a
4.9804
Å
Cell b
4.7971
Å
Cell c
11.6025
Å
α angle
102.14
°
β angle
102.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbCdAu
K
2.00 · 40.0%
Rb
1.00 · 20.0%
Cd
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-7.7269
eV
Raw total energy
-7.7269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0635
eV
DOS at Fermi level
2.6735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1434_spg44

Decomposition

K2CdAu Rb

Computed at

2022-08-04 07:06:02.714250

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: agm005010760).

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 agm005010760
data_agm005010760
_cell_length_a     4.98036
_cell_length_b     4.79710
_cell_length_c     11.60253
_cell_angle_alpha  102.13666
_cell_angle_beta   102.39346
_cell_angle_gamma  90.00000
_cell_volume       264.39277
_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
  K1 K 0.24710 0.24791 0.49420 1.00000
  K2 K 0.86486 0.86582 0.72971 1.00000
  Rb1 Rb 0.52015 0.51831 0.04029 1.00000
  Cd1 Cd 0.64070 0.14013 0.28139 1.00000
  Au1 Au 0.71027 0.71091 0.42054 1.00000
Get direct link