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La3Pm5Sm3

Alexandria ALEX

Alex-ID: agm005685510 · Space group: P-62m (#189)

Basic Information

Formula
La3Pm5Sm3
Alex-ID
agm005685510
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
471.29
ų
Cell a
5.7129
Å
Cell b
9.7600
Å
Cell c
9.7600
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm5Sm3
La
3.00 · 27.3%
Pm
5.00 · 45.5%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.6906
eV/atom
Formation energy
0.6848
eV/atom
Corrected total energy
-45.1737
eV
Raw total energy
-45.1737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4956
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

PmSm2 LaPm Pm

Computed at

2023-06-22 22:53:21.283989

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: agm005685510).

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 agm005685510
data_agm005685510
_cell_length_a     5.71289
_cell_length_b     9.75997
_cell_length_c     9.75997
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00001
_cell_volume       471.28517
_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 0.59608 1.00000 1.00000
  La2 La 1.00000 1.00000 0.59608 1.00000
  La3 La 0.00000 0.40392 0.40392 1.00000
  Pm1 Pm 0.50000 0.66667 0.33333 1.00000
  Pm2 Pm 0.50000 0.33333 0.66667 1.00000
  Pm3 Pm 0.50000 0.36997 1.00000 1.00000
  Pm4 Pm 0.50000 0.63003 0.63003 1.00000
  Pm5 Pm 0.50000 1.00000 0.36997 1.00000
  Sm1 Sm 0.50000 0.73320 0.00000 1.00000
  Sm2 Sm 0.50000 0.26680 0.26680 1.00000
  Sm3 Sm 0.50000 0.00000 0.73320 1.00000
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