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La3Pr3NdTe8

Alexandria ALEX

Alex-ID: agm044874902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3Pr3NdTe8
Alex-ID
agm044874902
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
528.99
ų
Cell a
9.0482
Å
Cell b
9.0482
Å
Cell c
9.0482
Å
α angle
60.44
°
β angle
60.44
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr3NdTe8
La
3.00 · 20.0%
Pr
3.00 · 20.0%
Nd
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.5313
eV/atom
Corrected total energy
-82.0095
eV
Raw total energy
-82.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

La2(PrTe2)3 Nd5Te6 Pr2(NdTe2)3 La3PrTe4

Computed at

2024-12-30 05:01:07

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: agm044874902).

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 agm044874902
data_agm044874902
_cell_length_a     9.04824
_cell_length_b     9.04824
_cell_length_c     9.04824
_cell_angle_alpha  60.43725
_cell_angle_beta   60.43725
_cell_angle_gamma  60.43725
_cell_volume       528.99192
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24935 0.24935 0.24935 1.00000
  Te2 Te 0.75065 0.75065 0.75065 1.00000
  Te3 Te 0.74731 0.74731 0.25123 1.00000
  Te4 Te 0.25269 0.25269 0.74877 1.00000
  Te5 Te 0.25123 0.74731 0.74731 1.00000
  Te6 Te 0.74877 0.25269 0.25269 1.00000
  Te7 Te 0.74731 0.25123 0.74731 1.00000
  Te8 Te 0.25269 0.74877 0.25269 1.00000
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