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Ti2V(HgSe2)3

Alexandria ALEX

Alex-ID: agm047120967 · Space group: C2/m (#12)

Basic Information

Formula
Ti2V(HgSe2)3
Alex-ID
agm047120967
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.20
ų
Cell a
9.1811
Å
Cell b
9.1811
Å
Cell c
10.3441
Å
α angle
66.92
°
β angle
113.08
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2V(HgSe2)3
Ti
2.00 · 16.7%
V
1.00 · 8.3%
Hg
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.6997
eV/atom
Corrected total energy
-55.3309
eV
Raw total energy
-55.3309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.0077
Total magnetisation
1.1448
μB

Additional Information

Prototype ID

AB2C3D6_257_spg12

Decomposition

VSe2 TiSe2 Hg

Computed at

2024-12-24 00:45:03

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: agm047120967).

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 agm047120967
data_agm047120967
_cell_length_a     9.18112
_cell_length_b     9.18112
_cell_length_c     10.34409
_cell_angle_alpha  66.92319
_cell_angle_beta   113.07681
_cell_angle_gamma  158.17611
_cell_volume       297.20022
_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
  Ti1 Ti 0.16438 0.83562 0.49975 1.00000
  Ti2 Ti 0.83562 0.16438 0.50025 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.16605 0.83395 0.99678 1.00000
  Hg3 Hg 0.83395 0.16605 0.00322 1.00000
  Se1 Se 0.64769 0.35231 0.66597 1.00000
  Se2 Se 0.31579 0.68421 0.66539 1.00000
  Se3 Se 0.35231 0.64769 0.33403 1.00000
  Se4 Se 0.98445 0.01555 0.66423 1.00000
  Se5 Se 0.01555 0.98445 0.33577 1.00000
  Se6 Se 0.68421 0.31579 0.33461 1.00000
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