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La3Pm5Sb8

Alexandria ALEX

Alex-ID: agm005718445 · Space group: R-3m (#166)

Basic Information

Formula
La3Pm5Sb8
Alex-ID
agm005718445
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.83
ų
Cell a
9.0889
Å
Cell b
9.0889
Å
Cell c
9.0880
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm5Sb8
La
3.00 · 18.8%
Pm
5.00 · 31.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.2190
eV/atom
Corrected total energy
-91.0183
eV
Raw total energy
-91.0183
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.2936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

PmSb LaSb

Computed at

2023-06-30 16:07:29.045818

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: agm005718445).

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 agm005718445
data_agm005718445
_cell_length_a     9.08889
_cell_length_b     9.08889
_cell_length_c     9.08802
_cell_angle_alpha  59.99681
_cell_angle_beta   59.99681
_cell_angle_gamma  60.00000
_cell_volume       530.82938
_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 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pm5 Pm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.25000 0.25000 0.75421 1.00000
  Sb2 Sb 0.25000 0.74579 0.75421 1.00000
  Sb3 Sb 0.74579 0.25000 0.75421 1.00000
  Sb4 Sb 0.74781 0.74781 0.75657 1.00000
  Sb5 Sb 0.75000 0.75000 0.24579 1.00000
  Sb6 Sb 0.75000 0.25421 0.24579 1.00000
  Sb7 Sb 0.25421 0.75000 0.24579 1.00000
  Sb8 Sb 0.25219 0.25219 0.24343 1.00000
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