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La6PmPr5

Alexandria ALEX

Alex-ID: agm006117828 · Space group: C2/m (#12)

Basic Information

Formula
La6PmPr5
Alex-ID
agm006117828
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.32
ų
Cell a
6.4569
Å
Cell b
8.3028
Å
Cell c
8.3028
Å
α angle
84.41
°
β angle
97.36
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PmPr5
Pr
5.00 · 41.7%
Pm
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-58.1064
eV
Raw total energy
-58.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
21.5343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

LaPm LaPr

Computed at

2023-08-30 03:28:54.560409

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: agm006117828).

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 agm006117828
data_agm006117828
_cell_length_a     6.45691
_cell_length_b     8.30283
_cell_length_c     8.30283
_cell_angle_alpha  84.40695
_cell_angle_beta   97.36477
_cell_angle_gamma  97.36472
_cell_volume       436.31801
_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
  Pr1 Pr 0.50000 0.16615 0.83385 1.00000
  Pr2 Pr 1.00000 0.33282 0.66718 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.66718 0.33282 1.00000
  Pr5 Pr 0.50000 0.83385 0.16615 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.24976 0.08314 0.41602 1.00000
  La2 La 0.75024 0.58398 0.91686 1.00000
  La3 La 0.75102 0.24940 0.24940 1.00000
  La4 La 0.24898 0.75060 0.75060 1.00000
  La5 La 0.24976 0.41602 0.08314 1.00000
  La6 La 0.75024 0.91686 0.58398 1.00000
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