Navigation

HEAS Data Platform · Materials Science Database

Cs(BaHg4)2

Alexandria ALEX

Alex-ID: agm005987828 · Space group: C2/m (#12)

Basic Information

Formula
Cs(BaHg4)2
Alex-ID
agm005987828
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.14
ų
Cell a
5.7651
Å
Cell b
7.4068
Å
Cell c
10.1333
Å
α angle
113.27
°
β angle
108.81
°
γ angle
84.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(BaHg4)2
Cs
1.00 · 9.1%
Ba
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-11.0194
eV
Raw total energy
-11.0194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_450_spg12

Decomposition

CsHg2 BaHg3

Computed at

2023-09-26 14:06:20

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: agm005987828).

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 agm005987828
data_agm005987828
_cell_length_a     5.76511
_cell_length_b     7.40678
_cell_length_c     10.13330
_cell_angle_alpha  113.26858
_cell_angle_beta   108.81184
_cell_angle_gamma  84.03217
_cell_volume       376.13611
_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 0.00000 0.00000 1.00000
  Ba1 Ba 0.67927 0.67927 0.35855 1.00000
  Ba2 Ba 0.32073 0.32073 0.64145 1.00000
  Hg1 Hg 0.16184 0.35828 0.28511 1.00000
  Hg2 Hg 0.87672 0.07317 0.71489 1.00000
  Hg3 Hg 0.77785 0.42314 0.00000 1.00000
  Hg4 Hg 0.70802 0.20802 0.41605 1.00000
  Hg5 Hg 0.29198 0.79198 0.58395 1.00000
  Hg6 Hg 0.22215 0.57686 1.00000 1.00000
  Hg7 Hg 0.12328 0.92683 0.28511 1.00000
  Hg8 Hg 0.83816 0.64172 0.71489 1.00000
Get direct link