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CsHg2H3

Alexandria ALEX

Alex-ID: agm005697137 · Space group: C2/c (#15)

Basic Information

Formula
CsHg2H3
Alex-ID
agm005697137
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.78
ų
Cell a
6.8600
Å
Cell b
6.8600
Å
Cell c
12.5277
Å
α angle
98.48
°
β angle
98.48
°
γ angle
147.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg2H3
Cs
2.00 · 16.7%
Hg
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
0.0541
eV/atom
Corrected total energy
-21.9456
eV
Raw total energy
-21.9456
eV

Electronic Structure

Indirect band gap
0.7678
eV
Direct band gap
0.8023
eV
DOS at Fermi level
-0.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1827_spg15

Decomposition

Cs2Hg7 CsHg2 CsH10

Computed at

2023-07-09 23:43:31.168226

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: agm005697137).

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 agm005697137
data_agm005697137
_cell_length_a     6.86004
_cell_length_b     6.86005
_cell_length_c     12.52766
_cell_angle_alpha  98.48402
_cell_angle_beta   98.48417
_cell_angle_gamma  147.24967
_cell_volume       271.77929
_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 0.16653 0.83347 0.25000 1.00000
  Cs2 Cs 0.83347 0.16653 0.75000 1.00000
  Hg1 Hg 0.23132 0.36599 0.07544 1.00000
  Hg2 Hg 0.63401 0.76868 0.42456 1.00000
  Hg3 Hg 0.76868 0.63401 0.92456 1.00000
  Hg4 Hg 0.36599 0.23132 0.57544 1.00000
  H1 H 0.22658 0.57480 0.40586 1.00000
  H2 H 0.42520 0.77342 0.09414 1.00000
  H3 H 0.77342 0.42520 0.59414 1.00000
  H4 H 0.57480 0.22658 0.90586 1.00000
  H5 H 0.47810 0.52190 0.25000 1.00000
  H6 H 0.52190 0.47810 0.75000 1.00000
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