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Cs5Hg3

Alexandria ALEX

Alex-ID: agm101044994 · Space group: C2 (#5)

Basic Information

Formula
Cs5Hg3
Alex-ID
agm101044994
Elements
2
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,025.32
ų
Cell a
8.0172
Å
Cell b
8.0172
Å
Cell c
18.5106
Å
α angle
108.87
°
β angle
71.13
°
γ angle
110.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Hg3
Cs
10.00 · 62.5%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-12.8758
eV
Raw total energy
-12.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
12.3450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1807_spg1

Decomposition

Cs2Hg CsHg

Computed at

2025-04-06 19:21:13

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: agm101044994).

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 agm101044994
data_agm101044994
_cell_length_a     8.01722
_cell_length_b     8.01722
_cell_length_c     18.51065
_cell_angle_alpha  108.87336
_cell_angle_beta   71.12664
_cell_angle_gamma  110.34046
_cell_volume       1025.31995
_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 0.37347 0.82927 0.52780 1.00000
  Cs2 Cs 0.65434 0.27535 0.01712 1.00000
  Cs3 Cs 0.82927 0.37347 0.47220 1.00000
  Cs4 Cs 0.27535 0.65434 0.98288 1.00000
  Cs5 Cs 0.69502 0.79118 0.71635 1.00000
  Cs6 Cs 0.11705 0.34433 0.67132 1.00000
  Cs7 Cs 0.18092 0.02182 0.84469 1.00000
  Cs8 Cs 0.34433 0.11705 0.32868 1.00000
  Cs9 Cs 0.79118 0.69502 0.28365 1.00000
  Cs10 Cs 0.02182 0.18092 0.15531 1.00000
  Hg1 Hg 0.47599 0.70574 0.15707 1.00000
  Hg2 Hg 0.59171 0.24992 0.68482 1.00000
  Hg3 Hg 0.70574 0.47599 0.84293 1.00000
  Hg4 Hg 0.24992 0.59171 0.31518 1.00000
  Hg5 Hg 0.91569 0.91569 0.50000 1.00000
  Hg6 Hg 0.78074 0.78074 0.00000 1.00000
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