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Ba8Li4Te

Alexandria ALEX

Alex-ID: agm097970723 · Space group: Pm (#6)

Basic Information

Formula
Ba8Li4Te
Alex-ID
agm097970723
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
624.64
ų
Cell a
4.8265
Å
Cell b
11.5709
Å
Cell c
12.3766
Å
α angle
64.65
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Li4Te
Ba
8.00 · 61.5%
Li
4.00 · 30.8%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-28.2405
eV
Raw total energy
-28.2405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
13.8050
Total magnetisation
0.2092
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Ba Li BaTe

Computed at

2025-06-16 13:04:14

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: agm097970723).

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 agm097970723
data_agm097970723
_cell_length_a     4.82647
_cell_length_b     11.57088
_cell_length_c     12.37662
_cell_angle_alpha  64.65144
_cell_angle_beta   90.00787
_cell_angle_gamma  90.01250
_cell_volume       624.64263
_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 0.80776 0.12326 0.15983 1.00000
  Ba2 Ba 0.80759 0.68015 0.21064 1.00000
  Ba3 Ba 0.80772 0.62082 0.66340 1.00000
  Ba4 Ba 0.80736 0.25899 0.60374 1.00000
  Ba5 Ba 0.30800 0.86508 0.38329 1.00000
  Ba6 Ba 0.30791 0.32214 0.29171 1.00000
  Ba7 Ba 0.30760 0.29543 0.87736 1.00000
  Ba8 Ba 0.30754 0.86633 0.80370 1.00000
  Li1 Li 0.80678 0.01303 0.93626 1.00000
  Li2 Li 0.80848 0.49678 0.00509 1.00000
  Li3 Li 0.30739 0.51593 0.48900 1.00000
  Li4 Li 0.80856 0.00791 0.50667 1.00000
  Te1 Te 0.30732 0.93415 0.06932 1.00000
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