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LaCePr

Alexandria ALEX

Alex-ID: agm005654702 · Space group: P2_1/m (#11)

Basic Information

Formula
LaCePr
Alex-ID
agm005654702
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.26
ų
Cell a
6.3029
Å
Cell b
3.6369
Å
Cell c
17.5421
Å
α angle
101.93
°
β angle
32.96
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCePr
La
2.00 · 33.3%
Ce
2.00 · 33.3%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-30.8422
eV
Raw total energy
-30.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7205
Total magnetisation
0.6695
μB

Additional Information

Prototype ID

ABC_706_spg6

Decomposition

Ce LaPr

Computed at

2023-06-17 22:38:18.240928

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: agm005654702).

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 agm005654702
data_agm005654702
_cell_length_a     6.30290
_cell_length_b     3.63685
_cell_length_c     17.54210
_cell_angle_alpha  101.93346
_cell_angle_beta   32.96268
_cell_angle_gamma  89.95333
_cell_volume       202.25796
_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 0.36088 0.09479 0.89310 1.00000
  La2 La 0.67525 0.95672 0.25774 1.00000
  Ce1 Ce 0.76652 0.77625 0.57587 1.00000
  Ce2 Ce 0.26966 0.27523 0.57492 1.00000
  Pr1 Pr 0.85615 0.59716 0.89492 1.00000
  Pr2 Pr 0.17995 0.45437 0.25592 1.00000
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