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LaPrSm6

Alexandria ALEX

Alex-ID: agm005751791 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPrSm6
Alex-ID
agm005751791
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.48
ų
Cell a
5.9668
Å
Cell b
5.9668
Å
Cell c
9.1326
Å
α angle
78.75
°
β angle
78.75
°
γ angle
72.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrSm6
La
1.00 · 12.5%
Pr
1.00 · 12.5%
Sm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3732
eV/atom
Formation energy
0.3688
eV/atom
Corrected total energy
-35.1019
eV
Raw total energy
-35.1019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
14.9939
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

La3Sm5 PrSm4 Sm

Computed at

2023-07-24 22:28:38.831373

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: agm005751791).

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 agm005751791
data_agm005751791
_cell_length_a     5.96679
_cell_length_b     5.96679
_cell_length_c     9.13261
_cell_angle_alpha  78.75306
_cell_angle_beta   78.75306
_cell_angle_gamma  72.88851
_cell_volume       301.47955
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.47724 0.95433 0.70090 1.00000
  Sm2 Sm 0.95433 0.47724 0.70090 1.00000
  Sm3 Sm 0.04567 0.52276 0.29910 1.00000
  Sm4 Sm 0.52276 0.04567 0.29910 1.00000
  Sm5 Sm 0.62639 0.62639 0.07706 1.00000
  Sm6 Sm 0.37361 0.37361 0.92294 1.00000
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