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Ce2PrTh3

Alexandria ALEX

Alex-ID: agm017684712 · Space group: C2/m (#12)

Basic Information

Formula
Ce2PrTh3
Alex-ID
agm017684712
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.34
ų
Cell a
9.3583
Å
Cell b
9.3583
Å
Cell c
9.9794
Å
α angle
57.53
°
β angle
122.47
°
γ angle
149.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrTh3
Ce
4.00 · 33.3%
Pr
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
0.0617
eV/atom
Corrected total energy
-77.0971
eV
Raw total energy
-77.0971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4827_spg2

Decomposition

Ce3Th Pr CeTh3

Computed at

2025-04-13 14:33:18

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: agm017684712).

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 agm017684712
data_agm017684712
_cell_length_a     9.35833
_cell_length_b     9.35833
_cell_length_c     9.97937
_cell_angle_alpha  57.53293
_cell_angle_beta   122.46707
_cell_angle_gamma  149.04597
_cell_volume       373.33633
_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 0.91642 0.08358 0.53467 1.00000
  Ce2 Ce 0.08358 0.91642 0.46533 1.00000
  Ce3 Ce 0.75085 0.24915 0.12389 1.00000
  Ce4 Ce 0.24915 0.75085 0.87611 1.00000
  Pr1 Pr 0.41541 0.58459 0.78671 1.00000
  Pr2 Pr 0.58459 0.41541 0.21329 1.00000
  Th1 Th 0.08631 0.91369 0.95461 1.00000
  Th2 Th 0.91369 0.08631 0.04539 1.00000
  Th3 Th 0.58387 0.41613 0.70666 1.00000
  Th4 Th 0.41613 0.58387 0.29334 1.00000
  Th5 Th 0.74858 0.25142 0.62706 1.00000
  Th6 Th 0.25142 0.74858 0.37294 1.00000
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