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BaLiTbTe3

Alexandria ALEX

Alex-ID: agm020163554 · Space group: P2_1/m (#11)

Basic Information

Formula
BaLiTbTe3
Alex-ID
agm020163554
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
414.30
ų
Cell a
9.4179
Å
Cell b
4.5496
Å
Cell c
10.0123
Å
α angle
90.00
°
β angle
105.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiTbTe3
Ba
2.00 · 16.7%
Li
2.00 · 16.7%
Tb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.4625
eV/atom
Corrected total energy
-53.3376
eV
Raw total energy
-53.3376
eV

Electronic Structure

Indirect band gap
0.9405
eV
Direct band gap
0.9405
eV
DOS at Fermi level
-0.0163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

BaLiTbTe3

Computed at

2025-01-22 19:07:45

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: agm020163554).

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 agm020163554
data_agm020163554
_cell_length_a     9.41790
_cell_length_b     4.54961
_cell_length_c     10.01226
_cell_angle_alpha  90.00000
_cell_angle_beta   105.04517
_cell_angle_gamma  90.00000
_cell_volume       414.29739
_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 0.69404 0.75000 0.74554 1.00000
  Ba2 Ba 0.30596 0.25000 0.25446 1.00000
  Li1 Li 0.41464 0.25000 0.90902 1.00000
  Li2 Li 0.58536 0.75000 0.09098 1.00000
  Tb1 Tb 0.82725 0.25000 0.34221 1.00000
  Tb2 Tb 0.17275 0.75000 0.65779 1.00000
  Te1 Te 0.72047 0.25000 0.02366 1.00000
  Te2 Te 0.61007 0.75000 0.37165 1.00000
  Te3 Te 0.05232 0.75000 0.33508 1.00000
  Te4 Te 0.27953 0.75000 0.97634 1.00000
  Te5 Te 0.94768 0.25000 0.66492 1.00000
  Te6 Te 0.38993 0.25000 0.62835 1.00000
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