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Cs3RbHg4

Alexandria ALEX

Alex-ID: agm005990920 · Space group: Immm (#71)

Basic Information

Formula
Cs3RbHg4
Alex-ID
agm005990920
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
442.15
ų
Cell a
6.4496
Å
Cell b
5.5591
Å
Cell c
15.1922
Å
α angle
57.04
°
β angle
102.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3RbHg4
Cs
3.00 · 37.5%
Hg
4.00 · 50.0%
Rb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-6.1723
eV
Raw total energy
-6.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
5.3274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_610_spg71

Decomposition

RbHg CsHg

Computed at

2023-10-04 03:57:04.561522

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: agm005990920).

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 agm005990920
data_agm005990920
_cell_length_a     6.44956
_cell_length_b     5.55905
_cell_length_c     15.19224
_cell_angle_alpha  57.03842
_cell_angle_beta   102.25514
_cell_angle_gamma  89.99996
_cell_volume       442.15078
_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 0.50000 0.00000 1.00000
  Cs2 Cs 0.81056 0.06823 0.62113 1.00000
  Cs3 Cs 0.18944 0.93177 0.37887 1.00000
  Hg1 Hg 0.59924 0.20350 0.19847 1.00000
  Hg2 Hg 0.40076 0.79650 0.80153 1.00000
  Hg3 Hg 0.34763 0.45460 0.69526 1.00000
  Hg4 Hg 0.65237 0.54540 0.30474 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
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