Navigation

HEAS Data Platform · Materials Science Database

Ta2Tl3Ni3Se8

Alexandria ALEX

Alex-ID: agm009332296 · Space group: C2 (#5)

Basic Information

Formula
Ta2Tl3Ni3Se8
Alex-ID
agm009332296
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
457.46
ų
Cell a
11.0187
Å
Cell b
11.0187
Å
Cell c
7.6430
Å
α angle
83.09
°
β angle
83.09
°
γ angle
29.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Tl3Ni3Se8
Ta
2.00 · 12.5%
Tl
3.00 · 18.8%
Ni
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-84.0537
eV
Raw total energy
-84.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
9.3507
Total magnetisation
3.0685
μB

Additional Information

Prototype ID

A2B3C3D8_5_spg5

Decomposition

TaNi2Se3 TaTl3Se4 Ta2NiSe5 Ni3Se2

Computed at

2024-03-07 09:57:23.822707

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: agm009332296).

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 agm009332296
data_agm009332296
_cell_length_a     11.01873
_cell_length_b     11.01873
_cell_length_c     7.64304
_cell_angle_alpha  83.08973
_cell_angle_beta   83.08973
_cell_angle_gamma  29.79137
_cell_volume       457.46374
_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 0.85504 0.38985 0.30821 1.00000
  Ta2 Ta 0.61015 0.14496 0.69179 1.00000
  Tl1 Tl 0.29009 0.29402 0.20172 1.00000
  Tl2 Tl 0.70598 0.70991 0.79828 1.00000
  Tl3 Tl 0.94348 0.05652 0.00000 1.00000
  Ni1 Ni 0.73851 0.26149 0.50000 1.00000
  Ni2 Ni 0.35517 0.88826 0.31176 1.00000
  Ni3 Ni 0.11174 0.64483 0.68824 1.00000
  Se1 Se 0.26973 0.31223 0.62996 1.00000
  Se2 Se 0.07362 0.09899 0.55834 1.00000
  Se3 Se 0.68777 0.73027 0.37004 1.00000
  Se4 Se 0.14579 0.16044 0.05554 1.00000
  Se5 Se 0.90101 0.92638 0.44166 1.00000
  Se6 Se 0.44576 0.48711 0.74268 1.00000
  Se7 Se 0.51289 0.55424 0.25732 1.00000
  Se8 Se 0.83956 0.85421 0.94446 1.00000
Get direct link