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BaLiThTe4

Alexandria ALEX

Alex-ID: agm005054792 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BaLiThTe4
Alex-ID
agm005054792
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
468.88
ų
Cell a
7.8563
Å
Cell b
6.4490
Å
Cell c
9.7459
Å
α angle
90.00
°
β angle
108.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiThTe4
Ba
2.00 · 14.3%
Li
2.00 · 14.3%
Th
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-1.2329
eV/atom
Corrected total energy
-64.9113
eV
Raw total energy
-64.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
3.4668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

BaThTe4 BaTh2Te5 Li2Te BaTe

Computed at

2022-07-15 12:51:13.039694

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: agm005054792).

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 agm005054792
data_agm005054792
_cell_length_a     7.85627
_cell_length_b     6.44897
_cell_length_c     9.74592
_cell_angle_alpha  90.00000
_cell_angle_beta   108.27242
_cell_angle_gamma  90.00000
_cell_volume       468.87786
_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
  Ba1 Ba 0.74430 0.75000 0.93963 1.00000
  Ba2 Ba 0.25570 0.25000 0.06037 1.00000
  Li1 Li 0.26168 0.75000 0.31510 1.00000
  Li2 Li 0.73832 0.25000 0.68490 1.00000
  Th1 Th 0.73343 0.75000 0.43749 1.00000
  Th2 Th 0.26657 0.25000 0.56251 1.00000
  Te1 Te 0.02020 0.50751 0.71770 1.00000
  Te2 Te 0.97980 0.00751 0.28230 1.00000
  Te3 Te 0.97980 0.49249 0.28230 1.00000
  Te4 Te 0.02020 0.99249 0.71770 1.00000
  Te5 Te 0.44290 0.75000 0.13017 1.00000
  Te6 Te 0.55710 0.25000 0.86983 1.00000
  Te7 Te 0.43253 0.75000 0.59504 1.00000
  Te8 Te 0.56747 0.25000 0.40496 1.00000
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