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La6Pr5

Alexandria ALEX

Alex-ID: agm025497293 · Space group: C2/m (#12)

Basic Information

Formula
La6Pr5
Alex-ID
agm025497293
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.80
ų
Cell a
12.3442
Å
Cell b
12.3442
Å
Cell c
9.0790
Å
α angle
76.09
°
β angle
103.91
°
γ angle
162.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr5
La
6.00 · 54.5%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-53.4015
eV
Raw total energy
-53.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_634_spg12

Decomposition

LaPr La2Pr

Computed at

2025-02-27 11:03:14

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: agm025497293).

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 agm025497293
data_agm025497293
_cell_length_a     12.34416
_cell_length_b     12.34416
_cell_length_c     9.07896
_cell_angle_alpha  76.08792
_cell_angle_beta   103.91208
_cell_angle_gamma  162.62149
_cell_volume       400.80023
_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 0.22696 0.77304 0.81910 1.00000
  La2 La 0.40911 0.59089 0.27435 1.00000
  La3 La 0.77304 0.22696 0.18090 1.00000
  La4 La 0.59089 0.40911 0.72565 1.00000
  La5 La 0.04474 0.95526 0.36470 1.00000
  La6 La 0.95526 0.04474 0.63530 1.00000
  Pr1 Pr 0.68171 0.31829 0.45424 1.00000
  Pr2 Pr 0.31829 0.68171 0.54576 1.00000
  Pr3 Pr 0.13671 0.86329 0.09012 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.86329 0.13671 0.90988 1.00000
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