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La2Pm5Pr2

Alexandria ALEX

Alex-ID: agm009376902 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm5Pr2
Alex-ID
agm009376902
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.13
ų
Cell a
6.3924
Å
Cell b
6.3924
Å
Cell c
15.1946
Å
α angle
69.62
°
β angle
69.62
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5Pr2
La
2.00 · 22.2%
Pm
5.00 · 55.6%
Pr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-43.0269
eV
Raw total energy
-43.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

LaPm La3Pr5 Pm2Pr

Computed at

2024-05-04 09:35:37.363722

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: agm009376902).

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 agm009376902
data_agm009376902
_cell_length_a     6.39244
_cell_length_b     6.39244
_cell_length_c     15.19460
_cell_angle_alpha  69.61626
_cell_angle_beta   69.61626
_cell_angle_gamma  33.48835
_cell_volume       319.12740
_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 0.33315 0.33315 0.16698 1.00000
  La2 La 0.66685 0.66685 0.83302 1.00000
  Pm1 Pm 0.22411 0.22411 0.60915 1.00000
  Pm2 Pm 0.77589 0.77589 0.39085 1.00000
  Pm3 Pm 0.11186 0.11186 0.05548 1.00000
  Pm4 Pm 0.88814 0.88814 0.94452 1.00000
  Pm5 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.55363 0.55363 0.27929 1.00000
  Pr2 Pr 0.44637 0.44637 0.72071 1.00000
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