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Li2PrBiTe4

Alexandria ALEX

Alex-ID: agm026112952 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Li2PrBiTe4
Alex-ID
agm026112952
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
248.13
ų
Cell a
7.6884
Å
Cell b
7.6884
Å
Cell c
7.6884
Å
α angle
131.71
°
β angle
131.71
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrBiTe4
Li
2.00 · 25.0%
Pr
1.00 · 12.5%
Bi
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.8655
eV/atom
Corrected total energy
-31.9832
eV
Raw total energy
-31.9832
eV

Electronic Structure

Indirect band gap
0.3129
eV
Direct band gap
0.3933
eV
DOS at Fermi level
0.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Pr2Te3 Li2Te Bi2Te3

Computed at

2024-10-28 13:12:27

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: agm026112952).

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 agm026112952
data_agm026112952
_cell_length_a     7.68838
_cell_length_b     7.68838
_cell_length_c     7.68838
_cell_angle_alpha  131.70698
_cell_angle_beta   131.70698
_cell_angle_gamma  70.69221
_cell_volume       248.12932
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.50056 0.00056 0.50000 1.00000
  Te2 Te 0.99944 0.49944 0.50000 1.00000
  Te3 Te 0.25677 0.25677 0.00000 1.00000
  Te4 Te 0.74323 0.74323 0.00000 1.00000
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