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CsRbAu

Alexandria ALEX

Alex-ID: agm005586291 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsRbAu
Alex-ID
agm005586291
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
329.64
ų
Cell a
5.1773
Å
Cell b
5.2569
Å
Cell c
12.3853
Å
α angle
90.00
°
β angle
102.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbAu
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-11.4211
eV
Raw total energy
-11.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1031
eV
DOS at Fermi level
2.9978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Cs5Au4 Cs2Rb3Au4 Rb

Computed at

2023-06-18 07:07:16.810294

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: agm005586291).

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 agm005586291
data_agm005586291
_cell_length_a     5.17731
_cell_length_b     5.25688
_cell_length_c     12.38528
_cell_angle_alpha  90.00000
_cell_angle_beta   102.06439
_cell_angle_gamma  90.00000
_cell_volume       329.63921
_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 0.56851 0.75000 0.13702 1.00000
  Cs2 Cs 0.43149 0.25000 0.86298 1.00000
  Rb1 Rb 0.81553 0.75000 0.63106 1.00000
  Rb2 Rb 0.18447 0.25000 0.36894 1.00000
  Au1 Au 0.96357 0.75000 0.92714 1.00000
  Au2 Au 0.03643 0.25000 0.07286 1.00000
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