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La2Pm3Pr2

Alexandria ALEX

Alex-ID: agm009169151 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm3Pr2
Alex-ID
agm009169151
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.08
ų
Cell a
6.3930
Å
Cell b
6.3930
Å
Cell c
11.0933
Å
α angle
84.36
°
β angle
95.64
°
γ angle
146.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Pr2
La
2.00 · 28.6%
Pm
3.00 · 42.9%
Pr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-33.5413
eV
Raw total energy
-33.5413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

LaPm La3Pr5 Pm2Pr

Computed at

2025-04-18 04:19:12

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: agm009169151).

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 agm009169151
data_agm009169151
_cell_length_a     6.39296
_cell_length_b     6.39296
_cell_length_c     11.09332
_cell_angle_alpha  84.36112
_cell_angle_beta   95.63888
_cell_angle_gamma  146.32313
_cell_volume       250.07646
_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 0.57209 0.42791 0.78631 1.00000
  La2 La 0.42791 0.57209 0.21369 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.14261 0.85739 0.07137 1.00000
  Pm3 Pm 0.85739 0.14261 0.92863 1.00000
  Pr1 Pr 0.28495 0.71505 0.64367 1.00000
  Pr2 Pr 0.71505 0.28495 0.35633 1.00000
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