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Cs4Hg5As2

Alexandria ALEX

Alex-ID: agm005659470 · Space group: P2/m (#10)

Basic Information

Formula
Cs4Hg5As2
Alex-ID
agm005659470
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
461.64
ų
Cell a
5.5616
Å
Cell b
8.5451
Å
Cell c
9.7187
Å
α angle
91.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Hg5As2
Cs
4.00 · 36.4%
Hg
5.00 · 45.5%
As
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-17.2945
eV
Raw total energy
-17.2945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
4.2877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

Cs5Hg19 Cs2As3 Cs4HgAs2

Computed at

2023-06-21 09:57:51.677707

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: agm005659470).

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 agm005659470
data_agm005659470
_cell_length_a     5.56158
_cell_length_b     8.54507
_cell_length_c     9.71874
_cell_angle_alpha  91.83189
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.63862
_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 0.76438 0.60098 1.00000
  Cs2 Cs 0.50000 0.21490 0.85324 1.00000
  Cs3 Cs 0.50000 0.23562 0.39902 1.00000
  Cs4 Cs 0.50000 0.78510 0.14676 1.00000
  Hg1 Hg 0.00000 0.58570 0.35806 1.00000
  Hg2 Hg 0.00000 0.13511 0.13432 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.86489 0.86568 1.00000
  Hg5 Hg 0.00000 0.41430 0.64194 1.00000
  As1 As 0.00000 0.06105 0.61527 1.00000
  As2 As 0.00000 0.93895 0.38473 1.00000
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