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La2(PmPr)5

Alexandria ALEX

Alex-ID: agm005648658 · Space group: C2/m (#12)

Basic Information

Formula
La2(PmPr)5
Alex-ID
agm005648658
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.89
ų
Cell a
5.2230
Å
Cell b
8.2731
Å
Cell c
11.0942
Å
α angle
72.66
°
β angle
76.39
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PmPr)5
La
2.00 · 16.7%
Pm
5.00 · 41.7%
Pr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-57.3170
eV
Raw total energy
-57.3170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.0282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaPm La3Pr5 Pm2Pr

Computed at

2023-06-19 01:37:06.032642

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: agm005648658).

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 agm005648658
data_agm005648658
_cell_length_a     5.22299
_cell_length_b     8.27306
_cell_length_c     11.09416
_cell_angle_alpha  72.66473
_cell_angle_beta   76.38518
_cell_angle_gamma  71.59917
_cell_volume       428.88980
_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 0.91714 0.41566 0.75006 1.00000
  La2 La 0.08286 0.58434 0.24994 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.33324 0.33344 0.00009 1.00000
  Pm3 Pm 0.41635 0.91770 0.24960 1.00000
  Pm4 Pm 0.58365 0.08230 0.75040 1.00000
  Pm5 Pm 0.66676 0.66656 0.99991 1.00000
  Pr1 Pr 0.83374 0.83283 0.49969 1.00000
  Pr2 Pr 0.24849 0.75137 0.75164 1.00000
  Pr3 Pr 0.75151 0.24863 0.24836 1.00000
  Pr4 Pr 0.16626 0.16717 0.50031 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
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