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TaTi3Se8

Alexandria ALEX

Alex-ID: agm071559932 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
TaTi3Se8
Alex-ID
agm071559932
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,088.29
ų
Cell a
10.2860
Å
Cell b
10.2860
Å
Cell c
10.2860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi3Se8
Ta
4.00 · 8.3%
Ti
12.00 · 25.0%
Se
32.00 · 66.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.0058
eV/atom
Corrected total energy
-302.1264
eV
Raw total energy
-302.1264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6224
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_21_spg212

Decomposition

TaTi3Se8

Computed at

2024-09-10 16:19:28.319037

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: agm071559932).

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 agm071559932
data_agm071559932
_cell_length_a     10.28603
_cell_length_b     10.28603
_cell_length_c     10.28603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1088.28573
_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 0.12500 0.12500 0.12500 1.00000
  Ta2 Ta 0.37500 0.87500 0.62500 1.00000
  Ta3 Ta 0.87500 0.62500 0.37500 1.00000
  Ta4 Ta 0.62500 0.37500 0.87500 1.00000
  Ti1 Ti 0.12500 0.62430 0.62570 1.00000
  Ti2 Ti 0.37500 0.37570 0.12570 1.00000
  Ti3 Ti 0.87500 0.12430 0.87430 1.00000
  Ti4 Ti 0.62500 0.87570 0.37430 1.00000
  Ti5 Ti 0.62570 0.12500 0.62430 1.00000
  Ti6 Ti 0.12570 0.37500 0.37570 1.00000
  Ti7 Ti 0.87430 0.87500 0.12430 1.00000
  Ti8 Ti 0.37430 0.62500 0.87570 1.00000
  Ti9 Ti 0.62430 0.62570 0.12500 1.00000
  Ti10 Ti 0.37570 0.12570 0.37500 1.00000
  Ti11 Ti 0.12430 0.87430 0.87500 1.00000
  Ti12 Ti 0.87570 0.37430 0.62500 1.00000
  Se1 Se 0.12278 0.87627 0.62404 1.00000
  Se2 Se 0.37722 0.12373 0.12404 1.00000
  Se3 Se 0.87722 0.37627 0.87596 1.00000
  Se4 Se 0.62278 0.62373 0.37596 1.00000
  Se5 Se 0.62404 0.12278 0.87627 1.00000
  Se6 Se 0.12404 0.37722 0.12373 1.00000
  Se7 Se 0.87596 0.87722 0.37627 1.00000
  Se8 Se 0.37596 0.62278 0.62373 1.00000
  Se9 Se 0.87627 0.62404 0.12278 1.00000
  Se10 Se 0.12373 0.12404 0.37722 1.00000
  Se11 Se 0.37627 0.87596 0.87722 1.00000
  Se12 Se 0.62373 0.37596 0.62278 1.00000
  Se13 Se 0.12627 0.87278 0.12596 1.00000
  Se14 Se 0.37373 0.12722 0.62596 1.00000
  Se15 Se 0.62627 0.62722 0.87404 1.00000
  Se16 Se 0.87373 0.37278 0.37404 1.00000
  Se17 Se 0.37278 0.37404 0.87373 1.00000
  Se18 Se 0.62722 0.87404 0.62627 1.00000
  Se19 Se 0.12722 0.62596 0.37373 1.00000
  Se20 Se 0.87278 0.12596 0.12627 1.00000
  Se21 Se 0.87404 0.62627 0.62722 1.00000
  Se22 Se 0.37404 0.87373 0.37278 1.00000
  Se23 Se 0.12596 0.12627 0.87278 1.00000
  Se24 Se 0.62596 0.37373 0.12722 1.00000
  Se25 Se 0.87517 0.87517 0.87517 1.00000
  Se26 Se 0.62483 0.12483 0.37517 1.00000
  Se27 Se 0.12483 0.37517 0.62483 1.00000
  Se28 Se 0.37517 0.62483 0.12483 1.00000
  Se29 Se 0.12517 0.62517 0.87483 1.00000
  Se30 Se 0.37483 0.37483 0.37483 1.00000
  Se31 Se 0.62517 0.87483 0.12517 1.00000
  Se32 Se 0.87483 0.12517 0.62517 1.00000
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