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La6PrSm

Alexandria ALEX

Alex-ID: agm045793733 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La6PrSm
Alex-ID
agm045793733
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
289.60
ų
Cell a
6.4350
Å
Cell b
3.7127
Å
Cell c
12.3115
Å
α angle
90.00
°
β angle
100.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrSm
La
6.00 · 75.0%
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0129
eV/atom
Corrected total energy
-38.9690
eV
Raw total energy
-38.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
16.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_723_spg12

Decomposition

La5Pr LaSm

Computed at

2025-03-11 13:03:02

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: agm045793733).

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 agm045793733
data_agm045793733
_cell_length_a     6.43501
_cell_length_b     3.71272
_cell_length_c     12.31151
_cell_angle_alpha  90.00000
_cell_angle_beta   100.08314
_cell_angle_gamma  90.00000
_cell_volume       289.59574
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.74808 0.00000 0.24802 1.00000
  La4 La 0.25192 0.00000 0.75198 1.00000
  La5 La 0.25026 0.50000 0.24877 1.00000
  La6 La 0.74974 0.50000 0.75123 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
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