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CsRbAu2

Alexandria ALEX

Alex-ID: agm077616138 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CsRbAu2
Alex-ID
agm077616138
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
317.59
ų
Cell a
5.0394
Å
Cell b
6.8124
Å
Cell c
9.2510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbAu2
Cs
2.00 · 25.0%
Rb
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.3134
eV/atom
Corrected total energy
-19.2648
eV
Raw total energy
-19.2648
eV

Electronic Structure

Indirect band gap
0.6218
eV
Direct band gap
0.6218
eV
DOS at Fermi level
-0.0589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

RbAu CsAu

Computed at

2025-07-01 08:49:24

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: agm077616138).

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 agm077616138
data_agm077616138
_cell_length_a     5.03943
_cell_length_b     6.81241
_cell_length_c     9.25098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.59245
_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 0.00000 0.62667 0.65434 1.00000
  Cs2 Cs 0.00000 0.37333 0.15434 1.00000
  Rb1 Rb 0.50000 0.87225 0.29260 1.00000
  Rb2 Rb 0.50000 0.12775 0.79260 1.00000
  Au1 Au 0.00000 0.86700 0.00641 1.00000
  Au2 Au 0.00000 0.13300 0.50641 1.00000
  Au3 Au 0.50000 0.64864 0.94400 1.00000
  Au4 Au 0.50000 0.35136 0.44400 1.00000
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