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La4Pr10Sm

Alexandria ALEX

Alex-ID: agm006002115 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Pr10Sm
Alex-ID
agm006002115
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
558.63
ų
Cell a
8.0906
Å
Cell b
9.2418
Å
Cell c
9.2418
Å
α angle
78.95
°
β angle
64.04
°
γ angle
64.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr10Sm
La
4.00 · 26.7%
Pr
10.00 · 66.7%
Sm
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
0.2114
eV/atom
Corrected total energy
-69.1013
eV
Raw total energy
-69.1013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2023-08-08 09:43:41.444130

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: agm006002115).

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 agm006002115
data_agm006002115
_cell_length_a     8.09062
_cell_length_b     9.24181
_cell_length_c     9.24181
_cell_angle_alpha  78.95398
_cell_angle_beta   64.04160
_cell_angle_gamma  64.04160
_cell_volume       558.62889
_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 0.22687 0.99951 0.54675 1.00000
  La2 La 0.77362 0.45325 0.99951 1.00000
  La3 La 0.22638 0.54675 0.00049 1.00000
  La4 La 0.77313 0.00049 0.45325 1.00000
  Pr1 Pr 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.71010 0.21080 0.78901 1.00000
  Pr3 Pr 0.07910 0.21099 0.21080 1.00000
  Pr4 Pr 0.50090 0.78901 0.78920 1.00000
  Pr5 Pr 0.70991 0.78920 0.21099 1.00000
  Pr6 Pr 0.28990 0.78920 0.21099 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.29009 0.21080 0.78901 1.00000
  Pr9 Pr 0.49910 0.21099 0.21080 1.00000
  Pr10 Pr 0.92090 0.78901 0.78920 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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