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Li5PrTe4

Alexandria ALEX

Alex-ID: agm006124133 · Space group: Immm (#71)

Basic Information

Formula
Li5PrTe4
Alex-ID
agm006124133
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.14
ų
Cell a
4.4899
Å
Cell b
8.2376
Å
Cell c
8.8632
Å
α angle
117.69
°
β angle
104.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PrTe4
Li
5.00 · 50.0%
Pr
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.1065
eV/atom
Corrected total energy
-37.9847
eV
Raw total energy
-37.9847
eV

Electronic Structure

Indirect band gap
1.1387
eV
Direct band gap
1.2309
eV
DOS at Fermi level
-0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Pr2Te3 Li2Te

Computed at

2023-10-11 08:24:34

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: agm006124133).

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 agm006124133
data_agm006124133
_cell_length_a     4.48986
_cell_length_b     8.23764
_cell_length_c     8.86324
_cell_angle_alpha  117.69133
_cell_angle_beta   104.67201
_cell_angle_gamma  90.00001
_cell_volume       278.13934
_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 0.81906 0.01916 0.63812 1.00000
  Li2 Li 0.81906 0.61896 0.63812 1.00000
  Li3 Li 0.18094 0.38104 0.36188 1.00000
  Li4 Li 0.18094 0.98084 0.36188 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.72872 0.00000 1.00000
  Te2 Te 0.28176 0.78176 0.56352 1.00000
  Te3 Te 0.71824 0.21824 0.43648 1.00000
  Te4 Te 1.00000 0.27128 1.00000 1.00000
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