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LiTa2Se4Br10O

Alexandria ALEX

Alex-ID: agm010219401 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiTa2Se4Br10O
Alex-ID
agm010219401
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
676.92
ų
Cell a
7.6843
Å
Cell b
9.2058
Å
Cell c
10.3606
Å
α angle
109.83
°
β angle
97.54
°
γ angle
94.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa2Se4Br10O
Li
1.00 · 5.6%
Ta
2.00 · 11.1%
Se
4.00 · 22.2%
Br
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.9162
eV/atom
Corrected total energy
-77.7604
eV
Raw total energy
-77.0581
eV

Electronic Structure

Indirect band gap
0.4012
eV
Direct band gap
0.4091
eV
DOS at Fermi level
0.5326
Total magnetisation
0.9666
μB

Additional Information

Prototype ID

ABC2D4E10_44_spg2

Decomposition

Ta2Se17Br12 TaSeBr9 TaBr3O TaBr5 LiBr

Computed at

2024-05-08 21:29:41.789545

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: agm010219401).

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 agm010219401
data_agm010219401
_cell_length_a     7.68429
_cell_length_b     9.20578
_cell_length_c     10.36058
_cell_angle_alpha  109.82560
_cell_angle_beta   97.53650
_cell_angle_gamma  94.85836
_cell_volume       676.92166
_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 0.50695 0.00890 0.48374 1.00000
  Ta1 Ta 0.58202 0.39721 0.60125 1.00000
  Ta2 Ta 0.43493 0.62017 0.36549 1.00000
  Se1 Se 0.05311 0.82976 0.97292 1.00000
  Se2 Se 0.96455 0.18843 0.99315 1.00000
  Se3 Se 0.88872 0.93225 0.82095 1.00000
  Se4 Se 0.12902 0.08596 0.14513 1.00000
  Br1 Br 0.66889 0.21147 0.74130 1.00000
  Br2 Br 0.48821 0.57970 0.80786 1.00000
  Br3 Br 0.89472 0.54543 0.67375 1.00000
  Br4 Br 0.28054 0.22759 0.52556 1.00000
  Br5 Br 0.32128 0.81349 0.57033 1.00000
  Br6 Br 0.69428 0.20296 0.39630 1.00000
  Br7 Br 0.73571 0.79045 0.44164 1.00000
  Br8 Br 0.12247 0.47077 0.29270 1.00000
  Br9 Br 0.52918 0.43816 0.15886 1.00000
  Br10 Br 0.34685 0.80576 0.22573 1.00000
  O1 O 0.50856 0.50869 0.48334 1.00000
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