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La2Pr3Sm

Alexandria ALEX

Alex-ID: agm036296401 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2Pr3Sm
Alex-ID
agm036296401
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.27
ų
Cell a
8.2966
Å
Cell b
8.2966
Å
Cell c
5.2480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Sm
La
2.00 · 33.3%
Pr
3.00 · 50.0%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-28.8072
eV
Raw total energy
-28.8072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.1197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_921_spg65

Decomposition

La3PrSm4 La3Pr5 PrSm4

Computed at

2025-04-15 06:05:01

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: agm036296401).

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 agm036296401
data_agm036296401
_cell_length_a     8.29659
_cell_length_b     8.29659
_cell_length_c     5.24803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02651
_cell_volume       217.26576
_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 0.83432 0.16568 0.50000 1.00000
  La2 La 0.16568 0.83432 0.50000 1.00000
  Pr1 Pr 0.33421 0.66579 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66579 0.33421 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
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