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Ta2Tl2Se5

Alexandria ALEX

Alex-ID: agm010025958 · Space group: C222_1 (#20)

Basic Information

Formula
Ta2Tl2Se5
Alex-ID
agm010025958
Elements
3
Sites
18
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
445.97
ų
Cell a
7.3375
Å
Cell b
7.3405
Å
Cell c
9.0548
Å
α angle
90.05
°
β angle
113.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Tl2Se5
Ta
4.00 · 22.2%
Tl
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
-0.5002
eV/atom
Corrected total energy
-100.7855
eV
Raw total energy
-100.7855
eV

Electronic Structure

Indirect band gap
0.2568
eV
Direct band gap
0.2677
eV
DOS at Fermi level
1.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_550_spg64

Decomposition

TaTl3Se4 TaTlSe2 TaSe2

Computed at

2024-04-19 20:04:13.859320

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: agm010025958).

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 agm010025958
data_agm010025958
_cell_length_a     7.33755
_cell_length_b     7.34050
_cell_length_c     9.05482
_cell_angle_alpha  90.04798
_cell_angle_beta   113.87546
_cell_angle_gamma  89.99930
_cell_volume       445.97014
_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 0.86338 0.64010 0.00218 1.00000
  Ta2 Ta 0.14188 0.36212 0.00222 1.00000
  Ta3 Ta 0.64144 0.14002 0.00129 1.00000
  Ta4 Ta 0.36300 0.86205 0.00139 1.00000
  Tl1 Tl 0.79922 0.00095 0.59569 1.00000
  Tl2 Tl 0.30145 0.50045 0.59951 1.00000
  Tl3 Tl 0.20391 0.00153 0.40402 1.00000
  Tl4 Tl 0.70549 0.50154 0.40802 1.00000
  Se1 Se 0.01919 0.00132 0.03508 1.00000
  Se2 Se 0.48569 0.50095 0.96841 1.00000
  Se3 Se 0.55568 0.85503 0.79823 1.00000
  Se4 Se 0.24579 0.14649 0.79828 1.00000
  Se5 Se 0.75563 0.34637 0.79751 1.00000
  Se6 Se 0.04531 0.65551 0.79758 1.00000
  Se7 Se 0.45970 0.15594 0.20600 1.00000
  Se8 Se 0.74932 0.84675 0.20600 1.00000
  Se9 Se 0.25893 0.64702 0.20531 1.00000
  Se10 Se 0.94893 0.35560 0.20520 1.00000
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