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La7Ce3Pr2

Alexandria ALEX

Alex-ID: agm024494413 · Space group: Fmmm (#69)

Basic Information

Formula
La7Ce3Pr2
Alex-ID
agm024494413
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
415.44
ų
Cell a
12.1248
Å
Cell b
11.5722
Å
Cell c
6.3290
Å
α angle
79.39
°
β angle
69.74
°
γ angle
30.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Ce3Pr2
La
7.00 · 58.3%
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
0.0790
eV/atom
Corrected total energy
-60.9140
eV
Raw total energy
-60.9140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
32.2201
Total magnetisation
3.9054
μB

Additional Information

Prototype ID

A2B3C7_197_spg69

Decomposition

La2Pr La5Pr Ce

Computed at

2025-02-02 08:32:30

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: agm024494413).

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 agm024494413
data_agm024494413
_cell_length_a     12.12475
_cell_length_b     11.57222
_cell_length_c     6.32901
_cell_angle_alpha  79.39300
_cell_angle_beta   69.73838
_cell_angle_gamma  30.86862
_cell_volume       415.44208
_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 0.75000 0.75000 0.75000 1.00000
  La2 La 0.25000 0.25000 0.25000 1.00000
  La3 La 0.58291 0.58291 0.91709 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.41709 0.41709 0.08291 1.00000
  La6 La 0.91709 0.91709 0.58291 1.00000
  La7 La 0.08291 0.08291 0.41709 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16655 0.16655 0.83345 1.00000
  Ce3 Ce 0.83345 0.83345 0.16655 1.00000
  Pr1 Pr 0.66660 0.66660 0.33340 1.00000
  Pr2 Pr 0.33340 0.33340 0.66660 1.00000
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