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Cs3Rb3Hg4

Alexandria ALEX

Alex-ID: agm005687489 · Space group: Amm2 (#38)

Basic Information

Formula
Cs3Rb3Hg4
Alex-ID
agm005687489
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
549.44
ų
Cell a
5.6219
Å
Cell b
9.8860
Å
Cell c
9.8860
Å
α angle
90.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb3Hg4
Cs
3.00 · 30.0%
Rb
3.00 · 30.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.1658
eV/atom
Corrected total energy
-8.5741
eV
Raw total energy
-8.5741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
8.3574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

CsRbHg RbHg CsHg

Computed at

2023-06-30 12:28:45.931699

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: agm005687489).

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 agm005687489
data_agm005687489
_cell_length_a     5.62189
_cell_length_b     9.88600
_cell_length_c     9.88600
_cell_angle_alpha  90.24443
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       549.43963
_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 0.50000 0.83011 0.16989 1.00000
  Cs2 Cs 0.50000 0.32762 0.32887 1.00000
  Cs3 Cs 0.50000 0.67113 0.67238 1.00000
  Rb1 Rb 0.00000 0.49560 0.99755 1.00000
  Rb2 Rb 0.00000 0.00245 0.50440 1.00000
  Rb3 Rb 0.50000 0.16939 0.83061 1.00000
  Hg1 Hg 0.00000 0.61327 0.38673 1.00000
  Hg2 Hg 0.00000 0.38499 0.61501 1.00000
  Hg3 Hg 0.00000 0.89067 0.88522 1.00000
  Hg4 Hg 0.00000 0.11478 0.10933 1.00000
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