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LaPm3Pr2

Alexandria ALEX

Alex-ID: agm017146497 · Space group: C2/m (#12)

Basic Information

Formula
LaPm3Pr2
Alex-ID
agm017146497
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.83
ų
Cell a
9.7751
Å
Cell b
9.7751
Å
Cell c
10.4860
Å
α angle
57.56
°
β angle
122.44
°
γ angle
149.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Pr2
La
2.00 · 16.7%
Pm
6.00 · 50.0%
Pr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-57.2577
eV
Raw total energy
-57.2577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.6982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1465_spg15

Decomposition

LaPm La3Pr5 Pm2Pr

Computed at

2025-04-15 06:38:00

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: agm017146497).

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 agm017146497
data_agm017146497
_cell_length_a     9.77506
_cell_length_b     9.77506
_cell_length_c     10.48598
_cell_angle_alpha  57.55538
_cell_angle_beta   122.44462
_cell_angle_gamma  149.07041
_cell_volume       427.83015
_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 0.58301 0.41699 0.95828 1.00000
  La2 La 0.41699 0.58301 0.04172 1.00000
  Pm1 Pm 0.91610 0.08390 0.79018 1.00000
  Pm2 Pm 0.08390 0.91610 0.20982 1.00000
  Pm3 Pm 0.41663 0.58337 0.54173 1.00000
  Pm4 Pm 0.58337 0.41663 0.45827 1.00000
  Pm5 Pm 0.25068 0.74932 0.12563 1.00000
  Pm6 Pm 0.74932 0.25068 0.87437 1.00000
  Pr1 Pr 0.08380 0.91620 0.70782 1.00000
  Pr2 Pr 0.91620 0.08380 0.29218 1.00000
  Pr3 Pr 0.25053 0.74947 0.62561 1.00000
  Pr4 Pr 0.74947 0.25053 0.37439 1.00000
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