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Cs2HgSeF8

Alexandria ALEX

Alex-ID: agm065765307 · Space group: P-1 (#2)

Basic Information

Formula
Cs2HgSeF8
Alex-ID
agm065765307
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.72
ų
Cell a
6.3208
Å
Cell b
7.0022
Å
Cell c
7.6342
Å
α angle
76.95
°
β angle
77.14
°
γ angle
67.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgSeF8
Cs
2.00 · 16.7%
Hg
1.00 · 8.3%
Se
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-2.3626
eV/atom
Corrected total energy
-45.2798
eV
Raw total energy
-45.2798
eV

Electronic Structure

Indirect band gap
3.1026
eV
Direct band gap
3.2156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_391_spg2

Decomposition

CsHgF3 CsSeF5

Computed at

2024-12-26 18:42:33

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: agm065765307).

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 agm065765307
data_agm065765307
_cell_length_a     6.32078
_cell_length_b     7.00220
_cell_length_c     7.63418
_cell_angle_alpha  76.95217
_cell_angle_beta   77.14257
_cell_angle_gamma  67.55376
_cell_volume       300.71501
_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 0.62753 0.63378 0.69124 1.00000
  Cs2 Cs 0.37247 0.36622 0.30876 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  F1 F 0.79990 0.94342 0.36706 1.00000
  F2 F 0.77449 0.29748 0.99898 1.00000
  F3 F 0.21735 0.01100 0.27198 1.00000
  F4 F 0.20010 0.05658 0.63294 1.00000
  F5 F 0.22551 0.70252 0.00102 1.00000
  F6 F 0.78265 0.98900 0.72802 1.00000
  F7 F 0.83794 0.30270 0.44195 1.00000
  F8 F 0.16206 0.69730 0.55805 1.00000
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