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CePr3Te4

Alexandria ALEX

Alex-ID: agm012596489 · Space group: R-3m (#166)

Basic Information

Formula
CePr3Te4
Alex-ID
agm012596489
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.51
ų
Cell a
14.9943
Å
Cell b
14.9943
Å
Cell c
14.9943
Å
α angle
17.35
°
β angle
17.35
°
γ angle
17.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3Te4
Ce
1.00 · 12.5%
Pr
3.00 · 37.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.4276
eV/atom
Corrected total energy
-44.2736
eV
Raw total energy
-44.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4130
Total magnetisation
1.1710
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

CePrTe2 PrTe

Computed at

2024-12-30 05:12:11

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: agm012596489).

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 agm012596489
data_agm012596489
_cell_length_a     14.99434
_cell_length_b     14.99434
_cell_length_c     14.99434
_cell_angle_alpha  17.34653
_cell_angle_beta   17.34653
_cell_angle_gamma  17.34653
_cell_volume       261.50939
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25024 0.25024 0.25024 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.74976 0.74976 0.74976 1.00000
  Te1 Te 0.37448 0.37448 0.37448 1.00000
  Te2 Te 0.12493 0.12493 0.12493 1.00000
  Te3 Te 0.62552 0.62552 0.62552 1.00000
  Te4 Te 0.87507 0.87507 0.87507 1.00000
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