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La2Pr5Sm3

Alexandria ALEX

Alex-ID: agm005597604 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Pr5Sm3
Alex-ID
agm005597604
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
719.49
ų
Cell a
10.1274
Å
Cell b
10.1377
Å
Cell c
11.3306
Å
α angle
128.16
°
β angle
128.14
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Sm3
La
4.00 · 20.0%
Pr
10.00 · 50.0%
Sm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
0.1687
eV/atom
Corrected total energy
-92.5154
eV
Raw total energy
-92.5154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
35.6830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2023-06-24 19:03:47.040287

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: agm005597604).

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 agm005597604
data_agm005597604
_cell_length_a     10.12739
_cell_length_b     10.13767
_cell_length_c     11.33063
_cell_angle_alpha  128.15559
_cell_angle_beta   128.13512
_cell_angle_gamma  67.58055
_cell_volume       719.49488
_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 0.78224 0.02797 0.75213 1.00000
  La2 La 0.21776 0.97203 0.24787 1.00000
  La3 La 0.46989 0.72416 0.75213 1.00000
  La4 La 0.53011 0.27584 0.24787 1.00000
  Pr1 Pr 0.27731 0.52731 0.05462 1.00000
  Pr2 Pr 0.72269 0.47269 0.94538 1.00000
  Pr3 Pr 0.02416 0.77416 0.54833 1.00000
  Pr4 Pr 0.51622 0.26622 0.53243 1.00000
  Pr5 Pr 0.97584 0.22584 0.45167 1.00000
  Pr6 Pr 0.48378 0.73378 0.46757 1.00000
  Pr7 Pr 0.87669 0.61950 0.75441 1.00000
  Pr8 Pr 0.12331 0.38050 0.24559 1.00000
  Pr9 Pr 0.37772 0.13491 0.75441 1.00000
  Pr10 Pr 0.62228 0.86509 0.24559 1.00000
  Sm1 Sm 0.23226 0.98226 0.96452 1.00000
  Sm2 Sm 0.76774 0.01774 0.03548 1.00000
  Sm3 Sm 0.72781 0.47039 0.24925 1.00000
  Sm4 Sm 0.27219 0.52961 0.75075 1.00000
  Sm5 Sm 0.02144 0.77886 0.24925 1.00000
  Sm6 Sm 0.97856 0.22114 0.75075 1.00000
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