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La3Pr4Sm3

Alexandria ALEX

Alex-ID: agm005688917 · Space group: Amm2 (#38)

Basic Information

Formula
La3Pr4Sm3
Alex-ID
agm005688917
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
366.41
ų
Cell a
3.8822
Å
Cell b
9.7150
Å
Cell c
9.7150
Å
α angle
89.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr4Sm3
La
3.00 · 30.0%
Pr
4.00 · 40.0%
Sm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0947
eV/atom
Corrected total energy
-47.1416
eV
Raw total energy
-47.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.5164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

La3PrSm4 La3Pr5 PrSm4

Computed at

2023-06-29 08:38:43.651348

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: agm005688917).

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 agm005688917
data_agm005688917
_cell_length_a     3.88223
_cell_length_b     9.71501
_cell_length_c     9.71501
_cell_angle_alpha  89.70694
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.40575
_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 0.50371 0.00224 1.00000
  La2 La 0.00000 0.99776 0.49629 1.00000
  La3 La 0.50000 0.17030 0.82970 1.00000
  Pr1 Pr 0.00000 0.62821 0.37179 1.00000
  Pr2 Pr 0.00000 0.37314 0.62686 1.00000
  Pr3 Pr 0.00000 0.86893 0.87278 1.00000
  Pr4 Pr 0.00000 0.12722 0.13107 1.00000
  Sm1 Sm 0.50000 0.82961 0.17039 1.00000
  Sm2 Sm 0.50000 0.33073 0.32960 1.00000
  Sm3 Sm 0.50000 0.67040 0.66927 1.00000
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