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La2Pr2Sm3

Alexandria ALEX

Alex-ID: agm017860232 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Pr2Sm3
Alex-ID
agm017860232
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.95
ų
Cell a
18.3307
Å
Cell b
18.3307
Å
Cell c
18.3307
Å
α angle
168.40
°
β angle
168.40
°
γ angle
16.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2Sm3
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Sm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-33.4391
eV
Raw total energy
-33.4391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5646
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

La3PrSm4 La3Pr5 PrSm4

Computed at

2025-04-22 16:10:56

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: agm017860232).

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 agm017860232
data_agm017860232
_cell_length_a     18.33065
_cell_length_b     18.33065
_cell_length_c     18.33066
_cell_angle_alpha  168.40177
_cell_angle_beta   168.40177
_cell_angle_gamma  16.43063
_cell_volume       248.94827
_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 0.57128 0.57128 0.00000 1.00000
  La2 La 0.42872 0.42872 0.00000 1.00000
  Pr1 Pr 0.71383 0.71383 0.00000 1.00000
  Pr2 Pr 0.28617 0.28617 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.85738 0.85738 0.00000 1.00000
  Sm3 Sm 0.14262 0.14262 0.00000 1.00000
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