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La4Pr2Sm

Alexandria ALEX

Alex-ID: agm018972083 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Pr2Sm
Alex-ID
agm018972083
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
253.54
ų
Cell a
18.5750
Å
Cell b
18.5750
Å
Cell c
18.5750
Å
α angle
168.53
°
β angle
168.53
°
γ angle
16.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2Sm
La
4.00 · 57.1%
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-33.8783
eV
Raw total energy
-33.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1537_spg65

Decomposition

LaPr La3PrSm4 La2Pr

Computed at

2025-04-22 19:07:17

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: agm018972083).

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 agm018972083
data_agm018972083
_cell_length_a     18.57501
_cell_length_b     18.57501
_cell_length_c     18.57501
_cell_angle_alpha  168.52709
_cell_angle_beta   168.52709
_cell_angle_gamma  16.25249
_cell_volume       253.54484
_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 0.21384 0.21384 0.00000 1.00000
  La2 La 0.78616 0.78616 0.00000 1.00000
  La3 La 0.35802 0.35802 0.00000 1.00000
  La4 La 0.64198 0.64198 0.00000 1.00000
  Pr1 Pr 0.06967 0.06967 0.00000 1.00000
  Pr2 Pr 0.93033 0.93033 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
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