Navigation

HEAS Data Platform · Materials Science Database

CsRb7Au2

Alexandria ALEX

Alex-ID: agm003508554 · Space group: Cmmm (#65)

Basic Information

Formula
CsRb7Au2
Alex-ID
agm003508554
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
730.24
ų
Cell a
6.9557
Å
Cell b
10.8832
Å
Cell c
10.8832
Å
α angle
117.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb7Au2
Cs
1.00 · 10.0%
Rb
7.00 · 70.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-15.1339
eV
Raw total energy
-15.1339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_257_spg65

Decomposition

Cs2Rb3Au4 Rb

Computed at

2022-03-13 07:21:10.734976

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: agm003508554).

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 agm003508554
data_agm003508554
_cell_length_a     6.95568
_cell_length_b     10.88318
_cell_length_c     10.88321
_cell_angle_alpha  117.58070
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       730.23548
_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 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.69366 0.30634 1.00000
  Rb2 Rb 0.00000 0.30634 0.69366 1.00000
  Rb3 Rb 0.50000 0.04834 0.34228 1.00000
  Rb4 Rb 0.50000 0.95166 0.65772 1.00000
  Rb5 Rb 0.50000 0.34228 0.04834 1.00000
  Rb6 Rb 0.50000 0.65772 0.95166 1.00000
  Rb7 Rb 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.69722 0.30278 1.00000
  Au2 Au 0.50000 0.30278 0.69722 1.00000
Get direct link