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La2(PrSm2)3

Alexandria ALEX

Alex-ID: agm003348979 · Space group: I4/mmm (#139)

Basic Information

Formula
La2(PrSm2)3
Alex-ID
agm003348979
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
405.47
ų
Cell a
4.8799
Å
Cell b
4.8799
Å
Cell c
17.3729
Å
α angle
98.07
°
β angle
98.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PrSm2)3
La
2.00 · 18.2%
Pr
3.00 · 27.3%
Sm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2522
eV/atom
Formation energy
0.2467
eV/atom
Corrected total energy
-49.8346
eV
Raw total energy
-49.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

La3PrSm4 La3Pr5 PrSm4

Computed at

2022-02-02 17:49:37.752366

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: agm003348979).

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 agm003348979
data_agm003348979
_cell_length_a     4.87994
_cell_length_b     4.87994
_cell_length_c     17.37294
_cell_angle_alpha  98.07369
_cell_angle_beta   98.07369
_cell_angle_gamma  90.00000
_cell_volume       405.47290
_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 0.45456 0.45456 0.90912 1.00000
  La2 La 0.54544 0.54544 0.09088 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.79689 0.79689 0.59377 1.00000
  Pr3 Pr 0.20311 0.20311 0.40623 1.00000
  Sm1 Sm 0.12114 0.62114 0.24228 1.00000
  Sm2 Sm 0.62114 0.12114 0.24228 1.00000
  Sm3 Sm 0.87886 0.37886 0.75772 1.00000
  Sm4 Sm 0.37886 0.87886 0.75772 1.00000
  Sm5 Sm 0.69489 0.69489 0.38978 1.00000
  Sm6 Sm 0.30511 0.30511 0.61022 1.00000
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