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LiTa2Te4Br10O

Alexandria ALEX

Alex-ID: agm005223705 · Space group: P1 (#1)

Basic Information

Formula
LiTa2Te4Br10O
Alex-ID
agm005223705
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
657.83
ų
Cell a
7.9878
Å
Cell b
8.5265
Å
Cell c
9.9804
Å
α angle
94.38
°
β angle
91.85
°
γ angle
103.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa2Te4Br10O
Li
1.00 · 5.6%
Ta
2.00 · 11.1%
Te
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.9069
eV/atom
Corrected total energy
-76.1963
eV
Raw total energy
-75.4940
eV

Electronic Structure

Indirect band gap
0.2844
eV
Direct band gap
0.3750
eV
DOS at Fermi level
1.7418
Total magnetisation
1.0220
μB

Additional Information

Prototype ID

ABC2D4E10_1_spg1

Decomposition

Te2Br TaBr3O TaBr5 LiBr Te

Computed at

2023-05-07 15:35:12.741547

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: agm005223705).

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 agm005223705
data_agm005223705
_cell_length_a     7.98783
_cell_length_b     8.52648
_cell_length_c     9.98040
_cell_angle_alpha  94.38471
_cell_angle_beta   91.84527
_cell_angle_gamma  103.61211
_cell_volume       657.83413
_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 0.61558 0.15836 0.23379 1.00000
  Ta1 Ta 0.51981 0.36316 0.64169 1.00000
  Ta2 Ta 0.48879 0.63596 0.36304 1.00000
  Te1 Te 0.07791 0.80625 0.99177 1.00000
  Te2 Te 0.89622 0.19543 0.01436 1.00000
  Te3 Te 0.81360 0.89949 0.85930 1.00000
  Te4 Te 0.15560 0.09421 0.15208 1.00000
  Br1 Br 0.54199 0.16594 0.82497 1.00000
  Br2 Br 0.39617 0.53953 0.79832 1.00000
  Br3 Br 0.82497 0.53845 0.71822 1.00000
  Br4 Br 0.23385 0.18750 0.56507 1.00000
  Br5 Br 0.36007 0.80247 0.52285 1.00000
  Br6 Br 0.68767 0.19919 0.48805 1.00000
  Br7 Br 0.79089 0.79455 0.40472 1.00000
  Br8 Br 0.18176 0.48024 0.27848 1.00000
  Br9 Br 0.59182 0.45219 0.17656 1.00000
  Br10 Br 0.46393 0.85040 0.17298 1.00000
  O1 O 0.50937 0.49385 0.49375 1.00000
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