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La2Pr8Sm3

Alexandria ALEX

Alex-ID: agm005607429 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr8Sm3
Alex-ID
agm005607429
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.98
ų
Cell a
6.2966
Å
Cell b
12.0776
Å
Cell c
9.0347
Å
α angle
131.94
°
β angle
72.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr8Sm3
La
2.00 · 15.4%
Pr
8.00 · 61.5%
Sm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-60.3141
eV
Raw total energy
-60.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2023-06-15 22:49:05.185244

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: agm005607429).

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 agm005607429
data_agm005607429
_cell_length_a     6.29663
_cell_length_b     12.07761
_cell_length_c     9.03472
_cell_angle_alpha  131.94369
_cell_angle_beta   72.81122
_cell_angle_gamma  89.99998
_cell_volume       468.97977
_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 0.65205 0.71110 0.42220 1.00000
  La2 La 0.34795 0.28890 0.57780 1.00000
  Pr1 Pr 0.78167 0.44247 0.88494 1.00000
  Pr2 Pr 0.21833 0.55753 0.11506 1.00000
  Pr3 Pr 0.05292 0.84893 0.69787 1.00000
  Pr4 Pr 0.94708 0.15107 0.30213 1.00000
  Pr5 Pr 0.32886 0.91500 0.33869 1.00000
  Pr6 Pr 0.32886 0.42369 0.33870 1.00000
  Pr7 Pr 0.67114 0.57631 0.66130 1.00000
  Pr8 Pr 0.67114 0.08500 0.66131 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.24489 1.00000 1.00000
  Sm3 Sm 0.00000 0.75511 0.00000 1.00000
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