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La3Ce(PrTe2)4

Alexandria ALEX

Alex-ID: agm077990909 · Space group: R-3m (#166)

Basic Information

Formula
La3Ce(PrTe2)4
Alex-ID
agm077990909
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
532.17
ų
Cell a
9.0980
Å
Cell b
9.0980
Å
Cell c
9.0980
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(PrTe2)4
La
3.00 · 18.8%
Ce
1.00 · 6.3%
Pr
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.4901
eV/atom
Corrected total energy
-88.8271
eV
Raw total energy
-88.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4249
Total magnetisation
1.2338
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

CePrTe2 La3PrTe4 PrTe

Computed at

2025-01-13 00:55:24

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: agm077990909).

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 agm077990909
data_agm077990909
_cell_length_a     9.09803
_cell_length_b     9.09803
_cell_length_c     9.09803
_cell_angle_alpha  59.97170
_cell_angle_beta   59.97170
_cell_angle_gamma  59.97170
_cell_volume       532.16804
_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 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74872 0.24982 0.74872 1.00000
  Te2 Te 0.25128 0.75018 0.25128 1.00000
  Te3 Te 0.24982 0.74872 0.74872 1.00000
  Te4 Te 0.75018 0.25128 0.25128 1.00000
  Te5 Te 0.74872 0.74872 0.24982 1.00000
  Te6 Te 0.25128 0.25128 0.75018 1.00000
  Te7 Te 0.24929 0.24929 0.24929 1.00000
  Te8 Te 0.75071 0.75071 0.75071 1.00000
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