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Ce3Pr(YTe3)2

Alexandria ALEX

Alex-ID: agm034436655 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr(YTe3)2
Alex-ID
agm034436655
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.52
ų
Cell a
9.9760
Å
Cell b
9.9760
Å
Cell c
8.9627
Å
α angle
76.89
°
β angle
103.11
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr(YTe3)2
Ce
3.00 · 25.0%
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.3680
eV/atom
Corrected total energy
-70.7782
eV
Raw total energy
-70.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
24.0670
Total magnetisation
3.4975
μB

Additional Information

Prototype ID

AB2C3D6_381_spg12

Decomposition

Ce3PrTe4 YTe

Computed at

2025-03-09 10:06:25

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: agm034436655).

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 agm034436655
data_agm034436655
_cell_length_a     9.97595
_cell_length_b     9.97595
_cell_length_c     8.96271
_cell_angle_alpha  76.88721
_cell_angle_beta   103.11279
_cell_angle_gamma  154.34911
_cell_volume       375.52281
_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
  Ce2 Ce 0.16441 0.83559 0.33378 1.00000
  Ce3 Ce 0.83559 0.16441 0.66622 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83531 0.16469 0.16874 1.00000
  Y2 Y 0.16469 0.83531 0.83126 1.00000
  Te1 Te 0.32949 0.67051 0.92153 1.00000
  Te2 Te 0.66796 0.33204 0.59144 1.00000
  Te3 Te 0.67051 0.32949 0.07847 1.00000
  Te4 Te 0.00293 0.99707 0.74939 1.00000
  Te5 Te 0.99707 0.00293 0.25061 1.00000
  Te6 Te 0.33204 0.66796 0.40856 1.00000
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