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Ti2Nb(HgSe2)3

Alexandria ALEX

Alex-ID: agm048436751 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb(HgSe2)3
Alex-ID
agm048436751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.20
ų
Cell a
9.2902
Å
Cell b
9.2902
Å
Cell c
10.4027
Å
α angle
66.73
°
β angle
113.27
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb(HgSe2)3
Ti
2.00 · 16.7%
Nb
1.00 · 8.3%
Hg
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.7410
eV/atom
Corrected total energy
-56.7776
eV
Raw total energy
-56.7776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

TiSe2 NbSe2 Hg

Computed at

2025-01-01 10:35:58

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: agm048436751).

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 agm048436751
data_agm048436751
_cell_length_a     9.29022
_cell_length_b     9.29022
_cell_length_c     10.40274
_cell_angle_alpha  66.72910
_cell_angle_beta   113.27090
_cell_angle_gamma  158.20407
_cell_volume       305.19801
_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 0.16706 0.83294 0.50023 1.00000
  Ti2 Ti 0.83294 0.16706 0.49977 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.16577 0.83423 0.99660 1.00000
  Hg3 Hg 0.83423 0.16577 0.00340 1.00000
  Se1 Se 0.65119 0.34881 0.66818 1.00000
  Se2 Se 0.31564 0.68436 0.66473 1.00000
  Se3 Se 0.34881 0.65119 0.33182 1.00000
  Se4 Se 0.98189 0.01811 0.67140 1.00000
  Se5 Se 0.01811 0.98189 0.32860 1.00000
  Se6 Se 0.68436 0.31564 0.33527 1.00000
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