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Ce2PrTe3

Alexandria ALEX

Alex-ID: agm032551789 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce2PrTe3
Alex-ID
agm032551789
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.85
ų
Cell a
7.8310
Å
Cell b
7.8310
Å
Cell c
7.8310
Å
α angle
146.78
°
β angle
131.97
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrTe3
Ce
2.00 · 33.3%
Pr
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.3936
eV/atom
Corrected total energy
-34.4381
eV
Raw total energy
-34.4381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.3847
Total magnetisation
2.3186
μB

Additional Information

Prototype ID

AB2C3_2030_spg44

Decomposition

Ce2PrTe3

Computed at

2024-11-26 23:48:22.458803

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: agm032551789).

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 agm032551789
data_agm032551789
_cell_length_a     7.83104
_cell_length_b     7.83104
_cell_length_c     7.83104
_cell_angle_alpha  146.78349
_cell_angle_beta   131.97308
_cell_angle_gamma  59.64290
_cell_volume       193.85312
_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 0.33455 0.33455 0.00000 1.00000
  Ce2 Ce 0.66545 0.66545 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.83114 0.33114 0.50000 1.00000
  Te2 Te 0.16886 0.66886 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
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