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La2CePr5

Alexandria ALEX

Alex-ID: agm020902267 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2CePr5
Alex-ID
agm020902267
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.83
ų
Cell a
6.3968
Å
Cell b
6.3968
Å
Cell c
10.4523
Å
α angle
65.90
°
β angle
114.10
°
γ angle
131.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CePr5
La
2.00 · 25.0%
Ce
1.00 · 12.5%
Pr
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-39.3288
eV
Raw total energy
-39.3288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
16.7876
Total magnetisation
1.0837
μB

Additional Information

Prototype ID

AB2C5_934_spg1

Decomposition

La3Pr5 Pr Ce

Computed at

2025-07-01 02:58:54

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: agm020902267).

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 agm020902267
data_agm020902267
_cell_length_a     6.39683
_cell_length_b     6.39683
_cell_length_c     10.45228
_cell_angle_alpha  65.90193
_cell_angle_beta   114.09807
_cell_angle_gamma  131.87996
_cell_volume       284.83407
_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
  La1 La 0.49999 0.50001 0.24458 1.00000
  La2 La 0.50001 0.49999 0.75542 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.74783 0.25217 0.12141 1.00000
  Pr3 Pr 0.24767 0.75233 0.37104 1.00000
  Pr4 Pr 0.25217 0.74783 0.87859 1.00000
  Pr5 Pr 0.75233 0.24767 0.62896 1.00000
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