Navigation

HEAS Data Platform · Materials Science Database

LaPr4Sm

Alexandria ALEX

Alex-ID: agm069328362 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaPr4Sm
Alex-ID
agm069328362
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.83
ų
Cell a
8.3056
Å
Cell b
8.3056
Å
Cell c
5.2324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr4Sm
La
1.00 · 16.7%
Pr
4.00 · 66.7%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-28.6672
eV
Raw total energy
-28.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.5790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2025-04-13 22:55:34

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: agm069328362).

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 agm069328362
data_agm069328362
_cell_length_a     8.30555
_cell_length_b     8.30555
_cell_length_c     5.23242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07830
_cell_volume       216.82723
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.83357 0.16643 0.00000 1.00000
  Pr2 Pr 0.16643 0.83357 0.00000 1.00000
  Pr3 Pr 0.33341 0.66659 0.50000 1.00000
  Pr4 Pr 0.66659 0.33341 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Get direct link