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La5Pr5Sm2

Alexandria ALEX

Alex-ID: agm005646103 · Space group: C2/m (#12)

Basic Information

Formula
La5Pr5Sm2
Alex-ID
agm005646103
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.13
ų
Cell a
5.2540
Å
Cell b
11.1177
Å
Cell c
8.3131
Å
α angle
98.64
°
β angle
71.58
°
γ angle
76.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr5Sm2
La
5.00 · 41.7%
Pr
5.00 · 41.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-57.7954
eV
Raw total energy
-57.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
22.9379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaPr La3PrSm4 La3Pr5

Computed at

2023-06-19 02:07:29.513243

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: agm005646103).

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 agm005646103
data_agm005646103
_cell_length_a     5.25401
_cell_length_b     11.11774
_cell_length_c     8.31307
_cell_angle_alpha  98.64365
_cell_angle_beta   71.57828
_cell_angle_gamma  76.33236
_cell_volume       434.12663
_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 0.66556 0.25188 0.41701 1.00000
  La2 La 0.99754 0.25214 0.75278 1.00000
  La3 La 0.00246 0.74786 0.24722 1.00000
  La4 La 0.33444 0.74812 0.58299 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.66807 0.74709 0.91676 1.00000
  Pr3 Pr 0.33274 0.00033 0.33420 1.00000
  Pr4 Pr 0.66726 0.99967 0.66580 1.00000
  Pr5 Pr 0.33193 0.25291 0.08324 1.00000
  Sm1 Sm 0.33265 0.50000 0.83469 1.00000
  Sm2 Sm 0.66735 0.50000 0.16531 1.00000
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