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La4Pr5

Alexandria ALEX

Alex-ID: agm009116152 · Space group: C2/m (#12)

Basic Information

Formula
La4Pr5
Alex-ID
agm009116152
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.92
ų
Cell a
9.9689
Å
Cell b
9.9689
Å
Cell c
9.2985
Å
α angle
76.80
°
β angle
76.80
°
γ angle
21.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr5
La
4.00 · 44.4%
Pr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0110
eV/atom
Corrected total energy
-43.5300
eV
Raw total energy
-43.5300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_130_spg2

Decomposition

LaPr La3Pr5

Computed at

2024-04-22 15:40:07.739592

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: agm009116152).

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 agm009116152
data_agm009116152
_cell_length_a     9.96891
_cell_length_b     9.96891
_cell_length_c     9.29853
_cell_angle_alpha  76.79731
_cell_angle_beta   76.79731
_cell_angle_gamma  21.60481
_cell_volume       330.92348
_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 0.33290 0.33290 0.00041 1.00000
  La2 La 0.66710 0.66710 0.99959 1.00000
  La3 La 0.92680 0.92680 0.66772 1.00000
  La4 La 0.07320 0.07320 0.33228 1.00000
  Pr1 Pr 0.40603 0.40603 0.33057 1.00000
  Pr2 Pr 0.59397 0.59397 0.66943 1.00000
  Pr3 Pr 0.26001 0.26001 0.66833 1.00000
  Pr4 Pr 0.73999 0.73999 0.33167 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
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