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TaTi3(HgSe2)4

Alexandria ALEX

Alex-ID: agm044124267 · Space group: R-3m (#166)

Basic Information

Formula
TaTi3(HgSe2)4
Alex-ID
agm044124267
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
408.96
ų
Cell a
10.3873
Å
Cell b
10.3873
Å
Cell c
10.3873
Å
α angle
39.54
°
β angle
39.54
°
γ angle
39.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi3(HgSe2)4
Ta
1.00 · 6.3%
Ti
3.00 · 18.8%
Hg
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.7645
eV/atom
Corrected total energy
-77.1372
eV
Raw total energy
-77.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5598
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TaTi3Se8 Hg

Computed at

2024-12-09 20:45:53

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: agm044124267).

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 agm044124267
data_agm044124267
_cell_length_a     10.38732
_cell_length_b     10.38732
_cell_length_c     10.38732
_cell_angle_alpha  39.54292
_cell_angle_beta   39.54292
_cell_angle_gamma  39.54292
_cell_volume       408.95755
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.71934 0.22377 0.22377 1.00000
  Se2 Se 0.22377 0.71934 0.22377 1.00000
  Se3 Se 0.27873 0.27873 0.27873 1.00000
  Se4 Se 0.22377 0.22377 0.71934 1.00000
  Se5 Se 0.77623 0.77623 0.28066 1.00000
  Se6 Se 0.72127 0.72127 0.72127 1.00000
  Se7 Se 0.77623 0.28066 0.77623 1.00000
  Se8 Se 0.28066 0.77623 0.77623 1.00000
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