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La6Pm5Sm

Alexandria ALEX

Alex-ID: agm006117717 · Space group: Immm (#71)

Basic Information

Formula
La6Pm5Sm
Alex-ID
agm006117717
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
428.12
ų
Cell a
5.2539
Å
Cell b
9.7831
Å
Cell c
9.7831
Å
α angle
107.24
°
β angle
105.59
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm5Sm
Pm
5.00 · 41.7%
Sm
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-57.8262
eV
Raw total energy
-57.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
21.7405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LaPm LaSm

Computed at

2023-08-29 23:53:49.783099

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: agm006117717).

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 agm006117717
data_agm006117717
_cell_length_a     5.25388
_cell_length_b     9.78306
_cell_length_c     9.78308
_cell_angle_alpha  107.23711
_cell_angle_beta   105.59182
_cell_angle_gamma  105.59137
_cell_volume       428.12161
_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
  Pm1 Pm 0.50000 0.16658 0.83343 1.00000
  Pm2 Pm 0.00000 0.33337 0.66663 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 1.00000 0.66663 0.33337 1.00000
  Pm5 Pm 0.50000 0.83342 0.16657 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.24985 0.08320 0.41646 1.00000
  La2 La 0.75015 0.58354 0.91680 1.00000
  La3 La 0.74962 0.24961 0.24961 1.00000
  La4 La 0.25038 0.75039 0.75039 1.00000
  La5 La 0.24985 0.41646 0.08320 1.00000
  La6 La 0.75015 0.91680 0.58354 1.00000
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