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CsRb2HgH5

Alexandria ALEX

Alex-ID: agm005176539 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CsRb2HgH5
Alex-ID
agm005176539
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
401.51
ų
Cell a
8.0937
Å
Cell b
8.0937
Å
Cell c
8.3858
Å
α angle
118.85
°
β angle
118.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2HgH5
Cs
2.00 · 11.1%
Rb
4.00 · 22.2%
Hg
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.1985
eV/atom
Corrected total energy
-42.2754
eV
Raw total energy
-42.2754
eV

Electronic Structure

Indirect band gap
2.9284
eV
Direct band gap
2.9284
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Cs2HgH4 RbH7 RbHg2 RbH

Computed at

2023-01-07 21:12:25.362102

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: agm005176539).

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 agm005176539
data_agm005176539
_cell_length_a     8.09374
_cell_length_b     8.09374
_cell_length_c     8.38576
_cell_angle_alpha  118.85457
_cell_angle_beta   118.85457
_cell_angle_gamma  90.00000
_cell_volume       401.51299
_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 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Rb1 Rb 0.18116 0.31884 0.00000 1.00000
  Rb2 Rb 0.68116 0.18116 1.00000 1.00000
  Rb3 Rb 0.31884 0.81884 0.00000 1.00000
  Rb4 Rb 0.81884 0.68116 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  H1 H 0.03300 0.53300 0.31915 1.00000
  H2 H 0.71384 0.21384 0.68085 1.00000
  H3 H 0.96700 0.46700 0.68085 1.00000
  H4 H 0.21384 0.96700 0.68085 1.00000
  H5 H 0.46700 0.71384 0.68085 1.00000
  H6 H 0.78616 0.03300 0.31915 1.00000
  H7 H 0.53300 0.28616 0.31915 1.00000
  H8 H 0.28616 0.78616 0.31915 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
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