Navigation

HEAS Data Platform · Materials Science Database

Cs2KRb2Au

Alexandria ALEX

Alex-ID: agm004750806 · Space group: Ibam (#72)

Basic Information

Formula
Cs2KRb2Au
Alex-ID
agm004750806
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
900.30
ų
Cell a
8.7462
Å
Cell b
13.5279
Å
Cell c
11.0804
Å
α angle
127.62
°
β angle
113.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KRb2Au
Cs
4.00 · 33.3%
K
2.00 · 16.7%
Rb
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-16.9762
eV
Raw total energy
-16.9762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.3003
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_291_spg72

Decomposition

Cs3RbAu Cs6Rb2Au K5Au3 Rb

Computed at

2022-07-12 00:49:35.303979

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: agm004750806).

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 agm004750806
data_agm004750806
_cell_length_a     8.74622
_cell_length_b     13.52785
_cell_length_c     11.08036
_cell_angle_alpha  127.62154
_cell_angle_beta   113.24553
_cell_angle_gamma  90.00000
_cell_volume       900.29932
_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
  Cs1 Cs 0.69355 0.78344 0.38710 1.00000
  Cs2 Cs 0.19355 0.60365 0.38710 1.00000
  Cs3 Cs 0.80645 0.39635 0.61290 1.00000
  Cs4 Cs 0.30645 0.21656 0.61290 1.00000
  K1 K 0.25000 0.00000 0.00000 1.00000
  K2 K 0.75000 0.00000 0.00000 1.00000
  Rb1 Rb 0.43226 0.62969 0.86452 1.00000
  Rb2 Rb 0.56774 0.37031 0.13548 1.00000
  Rb3 Rb 0.06774 0.76517 0.13548 1.00000
  Rb4 Rb 0.93226 0.23483 0.86452 1.00000
  Au1 Au 0.75000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.50000 0.00000 1.00000
Get direct link