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Li3(ScPb2)2

Alexandria ALEX

Alex-ID: agm005667643 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(ScPb2)2
Alex-ID
agm005667643
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
209.68
ų
Cell a
4.7286
Å
Cell b
4.7299
Å
Cell c
10.8249
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(ScPb2)2
Li
3.00 · 33.3%
Sc
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-35.7599
eV
Raw total energy
-35.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

LiScPb Li5ScPb6 ScPb

Computed at

2023-06-27 09:29:21.227783

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: agm005667643).

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 agm005667643
data_agm005667643
_cell_length_a     4.72858
_cell_length_b     4.72988
_cell_length_c     10.82494
_cell_angle_alpha  89.99638
_cell_angle_beta   90.00512
_cell_angle_gamma  60.00474
_cell_volume       209.68014
_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 0.33344 0.33318 0.44687 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66656 0.66682 0.55313 1.00000
  Sc1 Sc 0.33321 0.33351 0.77072 1.00000
  Sc2 Sc 0.66679 0.66649 0.22928 1.00000
  Pb1 Pb 0.66661 0.66676 0.90283 1.00000
  Pb2 Pb 0.00018 0.99974 0.35109 1.00000
  Pb3 Pb 0.99982 0.00026 0.64891 1.00000
  Pb4 Pb 0.33339 0.33324 0.09717 1.00000
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