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La9CePr2

Alexandria ALEX

Alex-ID: agm033472342 · Space group: C2/m (#12)

Basic Information

Formula
La9CePr2
Alex-ID
agm033472342
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.92
ų
Cell a
6.4324
Å
Cell b
6.4324
Å
Cell c
12.2788
Å
α angle
84.96
°
β angle
95.04
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La9CePr2
La
9.00 · 75.0%
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-59.4468
eV
Raw total energy
-59.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
27.5884
Total magnetisation
1.3204
μB

Additional Information

Prototype ID

AB2C9_351_spg12

Decomposition

La2Pr La5Pr Ce

Computed at

2025-02-05 13:02:22

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: agm033472342).

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 agm033472342
data_agm033472342
_cell_length_a     6.43238
_cell_length_b     6.43238
_cell_length_c     12.27880
_cell_angle_alpha  84.95514
_cell_angle_beta   95.04486
_cell_angle_gamma  59.95550
_cell_volume       432.91537
_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 0.16570 0.16570 0.00000 1.00000
  La2 La 0.83430 0.83430 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.40938 0.91792 0.74632 1.00000
  La5 La 0.24507 0.75493 0.25276 1.00000
  La6 La 0.59062 0.08208 0.25368 1.00000
  La7 La 0.08208 0.59062 0.74632 1.00000
  La8 La 0.75493 0.24507 0.74724 1.00000
  La9 La 0.91792 0.40938 0.25368 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.33390 0.33390 0.50000 1.00000
  Pr2 Pr 0.66610 0.66610 0.50000 1.00000
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