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La2PrSm2

Alexandria ALEX

Alex-ID: agm012268616 · Space group: R-3m (#166)

Basic Information

Formula
La2PrSm2
Alex-ID
agm012268616
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.30
ų
Cell a
15.1722
Å
Cell b
15.1722
Å
Cell c
15.1722
Å
α angle
14.02
°
β angle
14.02
°
γ angle
14.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrSm2
La
2.00 · 40.0%
Pr
1.00 · 20.0%
Sm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-24.0079
eV
Raw total energy
-24.0079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

LaPr La3PrSm4

Computed at

2025-04-14 11:28:46

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: agm012268616).

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 agm012268616
data_agm012268616
_cell_length_a     15.17218
_cell_length_b     15.17218
_cell_length_c     15.17218
_cell_angle_alpha  14.01573
_cell_angle_beta   14.01573
_cell_angle_gamma  14.01573
_cell_volume       178.29576
_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 0.59892 0.59892 0.59892 1.00000
  La2 La 0.40108 0.40108 0.40108 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.19916 0.19916 0.19916 1.00000
  Sm2 Sm 0.80084 0.80084 0.80084 1.00000
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