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Cs2Hg2H5

Alexandria ALEX

Alex-ID: agm007371007 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Hg2H5
Alex-ID
agm007371007
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.16
ų
Cell a
7.6864
Å
Cell b
7.6864
Å
Cell c
6.9445
Å
α angle
83.03
°
β angle
83.03
°
γ angle
31.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg2H5
Cs
2.00 · 22.2%
Hg
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.0260
eV/atom
Corrected total energy
-18.8670
eV
Raw total energy
-18.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_224_spg12

Decomposition

CsHg2 CsH10 Cs2HgH4

Computed at

2024-02-08 21:44:11

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: agm007371007).

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 agm007371007
data_agm007371007
_cell_length_a     7.68641
_cell_length_b     7.68641
_cell_length_c     6.94445
_cell_angle_alpha  83.03349
_cell_angle_beta   83.03349
_cell_angle_gamma  31.25148
_cell_volume       211.15857
_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 0.61586 0.61586 0.26573 1.00000
  Cs2 Cs 0.38414 0.38414 0.73427 1.00000
  Hg1 Hg 0.89052 0.89052 0.20823 1.00000
  Hg2 Hg 0.10948 0.10948 0.79177 1.00000
  H1 H 0.80777 0.80777 0.06119 1.00000
  H2 H 0.19223 0.19223 0.93881 1.00000
  H3 H 0.94682 0.94682 0.40644 1.00000
  H4 H 0.05318 0.05318 0.59356 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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