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CsRbAgAu

Alexandria ALEX

Alex-ID: agm005189833 · Space group: R3m (#160)

Basic Information

Formula
CsRbAgAu
Alex-ID
agm005189833
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
194.62
ų
Cell a
4.9497
Å
Cell b
4.9497
Å
Cell c
9.6059
Å
α angle
90.05
°
β angle
104.88
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbAgAu
Cs
1.00 · 25.0%
Rb
1.00 · 25.0%
Ag
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.1399
eV/atom
Corrected total energy
-8.5121
eV
Raw total energy
-8.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1182
eV
DOS at Fermi level
1.8443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_597_spg8

Decomposition

Cs5Au4 Cs2Rb3Au4 Ag Rb

Computed at

2022-08-07 15:25:59.602748

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: agm005189833).

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 agm005189833
data_agm005189833
_cell_length_a     4.94970
_cell_length_b     4.94970
_cell_length_c     9.60586
_cell_angle_alpha  90.04963
_cell_angle_beta   104.88193
_cell_angle_gamma  119.99297
_cell_volume       194.62409
_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 0.00657 0.86728 0.87385 1.00000
  Rb1 Rb 0.33286 0.03146 0.36431 1.00000
  Ag1 Ag 0.51130 0.62036 0.13166 1.00000
  Au1 Au 0.84140 0.28532 0.12672 1.00000
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