Navigation

HEAS Data Platform · Materials Science Database

BaLi2(ScPb)2

Alexandria ALEX

Alex-ID: agm024804895 · Space group: R-3m (#166)

Basic Information

Formula
BaLi2(ScPb)2
Alex-ID
agm024804895
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.59
ų
Cell a
9.7824
Å
Cell b
9.7824
Å
Cell c
9.7824
Å
α angle
28.84
°
β angle
28.84
°
γ angle
28.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2(ScPb)2
Ba
1.00 · 14.3%
Li
2.00 · 28.6%
Sc
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.3698
eV/atom
Corrected total energy
-28.4184
eV
Raw total energy
-28.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
4.4758
Total magnetisation
0.3968
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

BaLi2Pb Sc5Pb3 Sc

Computed at

2025-05-05 06:26:58

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: agm024804895).

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 agm024804895
data_agm024804895
_cell_length_a     9.78240
_cell_length_b     9.78240
_cell_length_c     9.78240
_cell_angle_alpha  28.83837
_cell_angle_beta   28.83837
_cell_angle_gamma  28.83837
_cell_volume       192.59097
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.44113 0.44113 0.44113 1.00000
  Li2 Li 0.55887 0.55887 0.55887 1.00000
  Sc1 Sc 0.86336 0.86336 0.86336 1.00000
  Sc2 Sc 0.13664 0.13664 0.13664 1.00000
  Pb1 Pb 0.24648 0.24648 0.24648 1.00000
  Pb2 Pb 0.75352 0.75352 0.75352 1.00000
Get direct link