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Cs3Rb4Hg3Au2

Alexandria ALEX

Alex-ID: agm004491908 · Space group: Immm (#71)

Basic Information

Formula
Cs3Rb4Hg3Au2
Alex-ID
agm004491908
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
722.56
ų
Cell a
6.7385
Å
Cell b
6.8891
Å
Cell c
16.2938
Å
α angle
102.20
°
β angle
101.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb4Hg3Au2
Cs
3.00 · 25.0%
Rb
4.00 · 33.3%
Hg
3.00 · 25.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-15.5599
eV
Raw total energy
-15.5599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D4_15_spg44

Decomposition

RbHg CsRbHg Rb2Hg Cs5Au4

Computed at

2022-06-17 20:39:57.755944

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: agm004491908).

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 agm004491908
data_agm004491908
_cell_length_a     6.73851
_cell_length_b     6.88912
_cell_length_c     16.29376
_cell_angle_alpha  102.20461
_cell_angle_beta   101.93383
_cell_angle_gamma  90.00000
_cell_volume       722.56499
_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 0.00224 0.00000 1.00000 1.00000
  Cs2 Cs 0.09610 0.59669 0.19338 1.00000
  Cs3 Cs 0.90272 0.40331 0.80662 1.00000
  Rb1 Rb 0.39929 0.89692 0.79383 1.00000
  Rb2 Rb 0.22984 0.22192 0.44385 1.00000
  Rb3 Rb 0.78600 0.77808 0.55615 1.00000
  Rb4 Rb 0.60546 0.10308 0.20617 1.00000
  Hg1 Hg 0.50408 0.50000 0.00000 1.00000
  Hg2 Hg 0.34124 0.34271 0.68542 1.00000
  Hg3 Hg 0.65582 0.65729 0.31458 1.00000
  Au1 Au 0.11596 0.11342 0.22685 1.00000
  Au2 Au 0.88911 0.88658 0.77315 1.00000
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