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BaLi2(SnPd)2

Alexandria ALEX

Alex-ID: agm002284573 · Space group: R-3m (#166)

Basic Information

Formula
BaLi2(SnPd)2
Alex-ID
agm002284573
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.12
ų
Cell a
4.5992
Å
Cell b
4.5989
Å
Cell c
9.1325
Å
α angle
75.60
°
β angle
75.55
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2(SnPd)2
Li
2.00 · 28.6%
Ba
1.00 · 14.3%
Pd
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.5697
eV/atom
Corrected total energy
-28.1300
eV
Raw total energy
-28.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.0061
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li2SnPd BaSnPd

Computed at

2018-12-26 17:35:42

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: agm002284573).

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 agm002284573
data_agm002284573
_cell_length_a     4.59925
_cell_length_b     4.59892
_cell_length_c     9.13246
_cell_angle_alpha  75.59977
_cell_angle_beta   75.55090
_cell_angle_gamma  59.93744
_cell_volume       160.12017
_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 0.54778 0.54893 0.36053 1.00000
  Li2 Li 0.45222 0.45107 0.63947 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.13366 0.13269 0.59574 1.00000
  Pd2 Pd 0.86634 0.86731 0.40426 1.00000
  Sn1 Sn 0.76126 0.76041 0.71269 1.00000
  Sn2 Sn 0.23874 0.23959 0.28731 1.00000
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