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Li3PmSb3

Alexandria ALEX

Alex-ID: agm003549403 · Space group: R-3 (#148)

Basic Information

Formula
Li3PmSb3
Alex-ID
agm003549403
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
408.67
ų
Cell a
9.3515
Å
Cell b
9.3515
Å
Cell c
7.6334
Å
α angle
52.23
°
β angle
52.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PmSb3
Li
6.00 · 42.9%
Pm
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
-0.4918
eV/atom
Corrected total energy
-52.6035
eV
Raw total energy
-52.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3410
eV
DOS at Fermi level
0.8636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_342_spg148

Decomposition

LiPmSb2 Li2Sb

Computed at

2022-04-25 21:20:01.437806

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: agm003549403).

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 agm003549403
data_agm003549403
_cell_length_a     9.35146
_cell_length_b     9.35146
_cell_length_c     7.63337
_cell_angle_alpha  52.22676
_cell_angle_beta   52.22676
_cell_angle_gamma  60.00000
_cell_volume       408.67080
_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
  Li1 Li 0.33290 0.77426 0.76790 1.00000
  Li2 Li 0.77426 0.12494 0.76790 1.00000
  Li3 Li 0.12494 0.33290 0.76790 1.00000
  Li4 Li 0.87506 0.66710 0.23210 1.00000
  Li5 Li 0.22574 0.87506 0.23210 1.00000
  Li6 Li 0.66710 0.22574 0.23210 1.00000
  Pm1 Pm 0.29827 0.29827 0.10519 1.00000
  Pm2 Pm 0.70173 0.70173 0.89481 1.00000
  Sb1 Sb 0.34844 0.52697 0.23477 1.00000
  Sb2 Sb 0.88982 0.34844 0.23477 1.00000
  Sb3 Sb 0.52697 0.88982 0.23477 1.00000
  Sb4 Sb 0.47303 0.11018 0.76523 1.00000
  Sb5 Sb 0.11018 0.65156 0.76523 1.00000
  Sb6 Sb 0.65156 0.47303 0.76523 1.00000
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