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CsRb14Au

Alexandria ALEX

Alex-ID: agm005753079 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CsRb14Au
Alex-ID
agm005753079
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,356.64
ų
Cell a
10.1800
Å
Cell b
10.1800
Å
Cell c
13.3767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb14Au
Cs
1.00 · 6.3%
Rb
14.00 · 87.5%
Au
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.0081
eV/atom
Corrected total energy
-17.8092
eV
Raw total energy
-17.8092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.0437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_31_spg38

Decomposition

Cs5Au4 Cs2Rb3Au4 Rb

Computed at

2023-07-23 10:37:44.105045

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: agm005753079).

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 agm005753079
data_agm005753079
_cell_length_a     10.17998
_cell_length_b     10.17998
_cell_length_c     13.37671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.86398
_cell_volume       1356.64184
_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 0.87452 0.12548 0.50000 1.00000
  Rb1 Rb 0.89365 0.10635 0.00000 1.00000
  Rb2 Rb 0.40882 0.59118 0.00000 1.00000
  Rb3 Rb 0.38175 0.12282 0.50000 1.00000
  Rb4 Rb 0.37667 0.06697 0.00000 1.00000
  Rb5 Rb 0.87718 0.61825 0.50000 1.00000
  Rb6 Rb 0.93303 0.62333 0.00000 1.00000
  Rb7 Rb 0.19589 0.45737 0.31705 1.00000
  Rb8 Rb 0.19589 0.45737 0.68295 1.00000
  Rb9 Rb 0.54263 0.80411 0.31705 1.00000
  Rb10 Rb 0.54263 0.80411 0.68295 1.00000
  Rb11 Rb 0.65377 0.34623 0.23190 1.00000
  Rb12 Rb 0.65377 0.34623 0.76810 1.00000
  Rb13 Rb 0.11220 0.88780 0.27492 1.00000
  Rb14 Rb 0.11220 0.88780 0.72508 1.00000
  Au1 Au 0.24541 0.75459 0.50000 1.00000
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