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La2Pr7Sm2

Alexandria ALEX

Alex-ID: agm008463529 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Pr7Sm2
Alex-ID
agm008463529
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
799.81
ų
Cell a
8.8394
Å
Cell b
8.8394
Å
Cell c
16.0799
Å
α angle
70.51
°
β angle
70.51
°
γ angle
43.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr7Sm2
La
4.00 · 18.2%
Pr
14.00 · 63.6%
Sm
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
0.0362
eV/atom
Corrected total energy
-104.7816
eV
Raw total energy
-104.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.7633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1701_spg15

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2024-06-24 11:51:11.368032

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: agm008463529).

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 agm008463529
data_agm008463529
_cell_length_a     8.83944
_cell_length_b     8.83944
_cell_length_c     16.07986
_cell_angle_alpha  70.50886
_cell_angle_beta   70.50886
_cell_angle_gamma  42.99573
_cell_volume       799.81417
_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 0.69575 0.03020 0.97756 1.00000
  La2 La 0.96980 0.30425 0.52244 1.00000
  La3 La 0.03020 0.69575 0.47756 1.00000
  La4 La 0.30425 0.96980 0.02244 1.00000
  Pr1 Pr 0.75708 0.42754 0.93020 1.00000
  Pr2 Pr 0.12037 0.78668 0.65924 1.00000
  Pr3 Pr 0.15219 0.48314 0.88508 1.00000
  Pr4 Pr 0.66877 0.33123 0.75000 1.00000
  Pr5 Pr 0.42754 0.75708 0.43020 1.00000
  Pr6 Pr 0.78668 0.12037 0.15924 1.00000
  Pr7 Pr 0.48314 0.15219 0.38508 1.00000
  Pr8 Pr 0.51686 0.84781 0.61492 1.00000
  Pr9 Pr 0.21332 0.87963 0.84076 1.00000
  Pr10 Pr 0.57246 0.24292 0.56980 1.00000
  Pr11 Pr 0.33123 0.66877 0.25000 1.00000
  Pr12 Pr 0.84781 0.51686 0.11492 1.00000
  Pr13 Pr 0.87963 0.21332 0.34076 1.00000
  Pr14 Pr 0.24292 0.57246 0.06980 1.00000
  Sm1 Sm 0.06079 0.39315 0.70552 1.00000
  Sm2 Sm 0.39315 0.06079 0.20552 1.00000
  Sm3 Sm 0.60685 0.93921 0.79448 1.00000
  Sm4 Sm 0.93921 0.60685 0.29448 1.00000
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