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CePr4Te5

Alexandria ALEX

Alex-ID: agm013148698 · Space group: R-3m (#166)

Basic Information

Formula
CePr4Te5
Alex-ID
agm013148698
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
327.34
ų
Cell a
18.6711
Å
Cell b
18.6711
Å
Cell c
18.6711
Å
α angle
13.91
°
β angle
13.91
°
γ angle
13.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Te5
Ce
1.00 · 10.0%
Pr
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.4317
eV/atom
Corrected total energy
-55.0951
eV
Raw total energy
-55.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0186
Total magnetisation
1.1391
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

CePrTe2 PrTe

Computed at

2024-12-20 18:53:17

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: agm013148698).

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 agm013148698
data_agm013148698
_cell_length_a     18.67105
_cell_length_b     18.67105
_cell_length_c     18.67105
_cell_angle_alpha  13.90961
_cell_angle_beta   13.90961
_cell_angle_gamma  13.90961
_cell_volume       327.34132
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.10042 0.10042 0.10042 1.00000
  Pr2 Pr 0.69994 0.69994 0.69994 1.00000
  Pr3 Pr 0.30006 0.30006 0.30006 1.00000
  Pr4 Pr 0.89958 0.89958 0.89958 1.00000
  Te1 Te 0.59988 0.59988 0.59988 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.40012 0.40012 0.40012 1.00000
  Te4 Te 0.19951 0.19951 0.19951 1.00000
  Te5 Te 0.80049 0.80049 0.80049 1.00000
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