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LiTa2Te4Cl10O

Alexandria ALEX

Alex-ID: agm010219385 · Space group: P1 (#1)

Basic Information

Formula
LiTa2Te4Cl10O
Alex-ID
agm010219385
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
609.16
ų
Cell a
6.9051
Å
Cell b
7.5463
Å
Cell c
12.2537
Å
α angle
84.29
°
β angle
87.15
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa2Te4Cl10O
Li
1.00 · 5.6%
Ta
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.5404
eV/atom
Corrected total energy
-83.4095
eV
Raw total energy
-82.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E10_51_spg1

Decomposition

TaTe4Cl4O LiCl TaCl5

Computed at

2024-05-10 06:24:23.806417

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: agm010219385).

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 agm010219385
data_agm010219385
_cell_length_a     6.90507
_cell_length_b     7.54633
_cell_length_c     12.25373
_cell_angle_alpha  84.28842
_cell_angle_beta   87.14672
_cell_angle_gamma  73.54112
_cell_volume       609.15724
_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
  Li1 Li 0.08075 0.39525 0.41266 1.00000
  Ta1 Ta 0.58197 0.53902 0.33876 1.00000
  Ta2 Ta 0.42556 0.47698 0.64198 1.00000
  Te1 Te 0.99746 0.17072 0.85069 1.00000
  Te2 Te 0.23127 0.07123 0.03583 1.00000
  Te3 Te 0.76807 0.93254 0.92437 1.00000
  Te4 Te 0.00045 0.83366 0.10900 1.00000
  Cl1 Cl 0.31673 0.42339 0.82868 1.00000
  Cl2 Cl 0.35645 0.37613 0.28114 1.00000
  Cl3 Cl 0.16257 0.74720 0.61708 1.00000
  Cl4 Cl 0.68243 0.18258 0.66396 1.00000
  Cl5 Cl 0.65201 0.62830 0.69139 1.00000
  Cl6 Cl 0.20729 0.29452 0.58848 1.00000
  Cl7 Cl 0.33291 0.82617 0.31734 1.00000
  Cl8 Cl 0.82326 0.68849 0.38972 1.00000
  Cl9 Cl 0.84495 0.24863 0.35323 1.00000
  Cl10 Cl 0.68183 0.58207 0.14738 1.00000
  O1 O 0.50404 0.49979 0.48689 1.00000
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