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V4Hg3Se8

Alexandria ALEX

Alex-ID: agm063110656 · Space group: R-3m (#166)

Basic Information

Formula
V4Hg3Se8
Alex-ID
agm063110656
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.28
ų
Cell a
6.6992
Å
Cell b
6.6992
Å
Cell c
10.4251
Å
α angle
70.96
°
β angle
109.04
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Hg3Se8
V
4.00 · 26.7%
Hg
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-73.5288
eV
Raw total energy
-73.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.4751
Total magnetisation
2.6967
μB

Additional Information

Prototype ID

A3B4C8_6_spg160

Decomposition

Hg VSe2

Computed at

2025-02-13 11:23:59

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: agm063110656).

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 agm063110656
data_agm063110656
_cell_length_a     6.69917
_cell_length_b     6.69917
_cell_length_c     10.42512
_cell_angle_alpha  70.95555
_cell_angle_beta   109.04445
_cell_angle_gamma  120.01185
_cell_volume       375.28250
_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
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.27796 0.72204 0.33652 1.00000
  Se2 Se 0.72204 0.27796 0.66348 1.00000
  Se3 Se 0.77794 0.22206 0.33661 1.00000
  Se4 Se 0.22206 0.77794 0.66339 1.00000
  Se5 Se 0.77797 0.72191 0.33663 1.00000
  Se6 Se 0.22203 0.27809 0.66337 1.00000
  Se7 Se 0.27809 0.22203 0.33663 1.00000
  Se8 Se 0.72191 0.77797 0.66337 1.00000
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