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La2PrNdSm5

Alexandria ALEX

Alex-ID: agm005147239 · Space group: I4/mcm (#140)

Basic Information

Formula
La2PrNdSm5
Alex-ID
agm005147239
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
629.26
ų
Cell a
8.8201
Å
Cell b
8.8201
Å
Cell c
10.2140
Å
α angle
115.58
°
β angle
115.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNdSm5
La
4.00 · 22.2%
Pr
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
0.2358
eV/atom
Corrected total energy
-81.8123
eV
Raw total energy
-81.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5805
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3PrSm4 La3NdSm4 La3PrNd4 PrSm4

Computed at

2023-01-08 00:25:54.737468

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: agm005147239).

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 agm005147239
data_agm005147239
_cell_length_a     8.82011
_cell_length_b     8.82011
_cell_length_c     10.21399
_cell_angle_alpha  115.57969
_cell_angle_beta   115.57969
_cell_angle_gamma  90.00000
_cell_volume       629.26184
_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 0.11885 0.38115 0.00000 1.00000
  La2 La 0.61885 0.11885 0.00000 1.00000
  La3 La 0.38115 0.88115 0.00000 1.00000
  La4 La 0.88115 0.61885 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.92772 0.42772 0.28082 1.00000
  Sm2 Sm 0.64689 0.14689 0.71918 1.00000
  Sm3 Sm 0.07228 0.57228 0.71918 1.00000
  Sm4 Sm 0.14689 0.07228 0.71918 1.00000
  Sm5 Sm 0.57228 0.64689 0.71918 1.00000
  Sm6 Sm 0.85311 0.92772 0.28082 1.00000
  Sm7 Sm 0.42772 0.35311 0.28082 1.00000
  Sm8 Sm 0.35311 0.85311 0.28082 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
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