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La(PrSm2)2

Alexandria ALEX

Alex-ID: agm014645540 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La(PrSm2)2
Alex-ID
agm014645540
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.41
ų
Cell a
20.6025
Å
Cell b
20.6025
Å
Cell c
20.6025
Å
α angle
10.38
°
β angle
10.38
°
γ angle
10.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrSm2)2
La
1.00 · 14.3%
Pr
2.00 · 28.6%
Sm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-33.1802
eV
Raw total energy
-33.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2635
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

La3PrSm4 La3Pr5 PrSm4

Computed at

2025-04-18 13:07:13

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: agm014645540).

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 agm014645540
data_agm014645540
_cell_length_a     20.60253
_cell_length_b     20.60253
_cell_length_c     20.60253
_cell_angle_alpha  10.37747
_cell_angle_beta   10.37747
_cell_angle_gamma  10.37747
_cell_volume       246.41194
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.80947 0.80947 0.80947 1.00000
  Pr2 Pr 0.19053 0.19053 0.19053 1.00000
  Sm1 Sm 0.61886 0.61886 0.61886 1.00000
  Sm2 Sm 0.90577 0.90577 0.90577 1.00000
  Sm3 Sm 0.38114 0.38114 0.38114 1.00000
  Sm4 Sm 0.09423 0.09423 0.09423 1.00000
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