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VHgSe2

Alexandria ALEX

Alex-ID: agm005602744 · Space group: Cm (#8)

Basic Information

Formula
VHgSe2
Alex-ID
agm005602744
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
96.29
ų
Cell a
3.3317
Å
Cell b
3.3331
Å
Cell c
10.1388
Å
α angle
97.72
°
β angle
91.36
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHgSe2
V
1.00 · 25.0%
Hg
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.5106
eV/atom
Corrected total energy
-18.5033
eV
Raw total energy
-18.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
1.5522
Total magnetisation
0.9101
μB

Additional Information

Prototype ID

ABC2_2637_spg8

Decomposition

Hg VSe2

Computed at

2023-07-13 17:20:18.309432

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: agm005602744).

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 agm005602744
data_agm005602744
_cell_length_a     3.33167
_cell_length_b     3.33312
_cell_length_c     10.13884
_cell_angle_alpha  97.72176
_cell_angle_beta   91.35730
_cell_angle_gamma  119.79369
_cell_volume       96.28533
_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 0.38030 0.52208 0.52727 1.00000
  Hg1 Hg 0.89922 0.52688 0.03893 1.00000
  Se1 Se 0.77241 0.28289 0.68718 1.00000
  Se2 Se 0.65520 0.09399 0.36724 1.00000
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