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Cs2Hg3Se

Alexandria ALEX

Alex-ID: agm016503244 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2Hg3Se
Alex-ID
agm016503244
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
499.09
ų
Cell a
5.7841
Å
Cell b
9.2228
Å
Cell c
9.3578
Å
α angle
91.21
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg3Se
Cs
4.00 · 33.3%
Hg
6.00 · 50.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.4988
eV/atom
Corrected total energy
-18.5577
eV
Raw total energy
-18.5577
eV

Electronic Structure

Indirect band gap
0.5145
eV
Direct band gap
0.6642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5778_spg2

Decomposition

Cs2Se Hg

Computed at

2025-04-14 08:32:06

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: agm016503244).

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 agm016503244
data_agm016503244
_cell_length_a     5.78410
_cell_length_b     9.22283
_cell_length_c     9.35781
_cell_angle_alpha  91.21447
_cell_angle_beta   90.01569
_cell_angle_gamma  90.00570
_cell_volume       499.08766
_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 0.74971 0.49295 0.66378 1.00000
  Cs2 Cs 0.74951 0.01412 0.66599 1.00000
  Cs3 Cs 0.25049 0.98588 0.33401 1.00000
  Cs4 Cs 0.25029 0.50705 0.33622 1.00000
  Hg1 Hg 0.25011 0.42709 0.93390 1.00000
  Hg2 Hg 0.75086 0.24097 0.14415 1.00000
  Hg3 Hg 0.24985 0.09449 0.93812 1.00000
  Hg4 Hg 0.75015 0.90551 0.06188 1.00000
  Hg5 Hg 0.24914 0.75903 0.85585 1.00000
  Hg6 Hg 0.74989 0.57291 0.06610 1.00000
  Se1 Se 0.24952 0.25197 0.63459 1.00000
  Se2 Se 0.75048 0.74803 0.36541 1.00000
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