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LaPr

Alexandria ALEX

Alex-ID: agm017447076 · Space group: C2/m (#12)

Basic Information

Formula
LaPr
Alex-ID
agm017447076
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.79
ų
Cell a
12.6049
Å
Cell b
12.6049
Å
Cell c
6.5059
Å
α angle
75.07
°
β angle
104.93
°
γ angle
162.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr
La
4.00 · 50.0%
Pr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-38.8342
eV
Raw total energy
-38.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
10.6511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1760_spg11

Decomposition

LaPr

Computed at

2025-01-04 11:42:43

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: agm017447076).

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 agm017447076
data_agm017447076
_cell_length_a     12.60487
_cell_length_b     12.60487
_cell_length_c     6.50591
_cell_angle_alpha  75.07309
_cell_angle_beta   104.92691
_cell_angle_gamma  162.87976
_cell_volume       293.78692
_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 0.87501 0.12499 0.03978 1.00000
  La2 La 0.12499 0.87501 0.96022 1.00000
  La3 La 0.75094 0.24906 0.25055 1.00000
  La4 La 0.24906 0.75094 0.74945 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.62454 0.37546 0.45790 1.00000
  Pr3 Pr 0.37546 0.62454 0.54210 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
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