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LaPr6Sm

Alexandria ALEX

Alex-ID: agm021787640 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPr6Sm
Alex-ID
agm021787640
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.73
ų
Cell a
6.4201
Å
Cell b
6.4201
Å
Cell c
10.4953
Å
α angle
65.89
°
β angle
114.11
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6Sm
La
1.00 · 12.5%
Pr
6.00 · 75.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-38.2355
eV
Raw total energy
-38.2355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.2899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_263_spg12

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2025-07-01 23:56:28

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: agm021787640).

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 agm021787640
data_agm021787640
_cell_length_a     6.42007
_cell_length_b     6.42007
_cell_length_c     10.49530
_cell_angle_alpha  65.89021
_cell_angle_beta   114.10979
_cell_angle_gamma  131.72043
_cell_volume       288.72853
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50062 0.49938 0.74802 1.00000
  Pr2 Pr 0.49938 0.50062 0.25198 1.00000
  Pr3 Pr 0.24972 0.75028 0.87357 1.00000
  Pr4 Pr 0.75002 0.24998 0.62386 1.00000
  Pr5 Pr 0.75028 0.24972 0.12643 1.00000
  Pr6 Pr 0.24998 0.75002 0.37614 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
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