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LaPr6Sm

Alexandria ALEX

Alex-ID: agm005751796 · Space group: Fmmm (#69)

Basic Information

Formula
LaPr6Sm
Alex-ID
agm005751796
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
289.33
ų
Cell a
6.4255
Å
Cell b
6.4255
Å
Cell c
8.3038
Å
α angle
105.01
°
β angle
105.01
°
γ angle
109.30
°

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
0.0213
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-38.2062
eV
Raw total energy
-38.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
14.8422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2023-07-24 22:16:01.986855

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: agm005751796).

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 agm005751796
data_agm005751796
_cell_length_a     6.42547
_cell_length_b     6.42546
_cell_length_c     8.30383
_cell_angle_alpha  105.01161
_cell_angle_beta   105.01244
_cell_angle_gamma  109.30063
_cell_volume       289.33044
_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 0.50000 0.00000 1.00000
  Pr1 Pr 0.62450 0.12450 0.24903 1.00000
  Pr2 Pr 0.87545 0.37551 0.75097 1.00000
  Pr3 Pr 0.24985 0.24991 0.49979 1.00000
  Pr4 Pr 0.12455 0.62449 0.24903 1.00000
  Pr5 Pr 0.37550 0.87550 0.75097 1.00000
  Pr6 Pr 0.75015 0.75009 0.50021 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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