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Ti3Cr(HgSe2)4

Alexandria ALEX

Alex-ID: agm046901097 · Space group: R-3m (#166)

Basic Information

Formula
Ti3Cr(HgSe2)4
Alex-ID
agm046901097
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.42
ų
Cell a
10.3550
Å
Cell b
10.3550
Å
Cell c
10.3550
Å
α angle
39.45
°
β angle
39.45
°
γ angle
39.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Cr(HgSe2)4
Ti
3.00 · 18.8%
Cr
1.00 · 6.3%
Hg
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-73.7643
eV
Raw total energy
-73.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5410
Total magnetisation
2.4270
μB

Additional Information

Prototype ID

AB3C4D8_95_spg12

Decomposition

Cr2HgSe4 TiSe2 Hg

Computed at

2024-12-30 05:16:47

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: agm046901097).

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 agm046901097
data_agm046901097
_cell_length_a     10.35496
_cell_length_b     10.35496
_cell_length_c     10.35496
_cell_angle_alpha  39.44637
_cell_angle_beta   39.44637
_cell_angle_gamma  39.44637
_cell_volume       403.42029
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.71865 0.22515 0.71865 1.00000
  Se2 Se 0.71865 0.71865 0.22515 1.00000
  Se3 Se 0.77833 0.77833 0.77833 1.00000
  Se4 Se 0.22515 0.71865 0.71865 1.00000
  Se5 Se 0.77485 0.28135 0.28135 1.00000
  Se6 Se 0.22167 0.22167 0.22167 1.00000
  Se7 Se 0.28135 0.28135 0.77485 1.00000
  Se8 Se 0.28135 0.77485 0.28135 1.00000
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