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Li2Er(SnPd)2

Alexandria ALEX

Alex-ID: agm024196944 · Space group: R-3m (#166)

Basic Information

Formula
Li2Er(SnPd)2
Alex-ID
agm024196944
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.96
ų
Cell a
4.6650
Å
Cell b
4.6650
Å
Cell c
7.5098
Å
α angle
71.86
°
β angle
108.14
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er(SnPd)2
Li
2.00 · 28.6%
Er
1.00 · 14.3%
Sn
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.7235
eV/atom
Corrected total energy
-31.8465
eV
Raw total energy
-31.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

ErSnPd Li2SnPd

Computed at

2025-04-18 12:11:35

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: agm024196944).

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 agm024196944
data_agm024196944
_cell_length_a     4.66500
_cell_length_b     4.66500
_cell_length_c     7.50981
_cell_angle_alpha  71.85697
_cell_angle_beta   108.14303
_cell_angle_gamma  120.08723
_cell_volume       131.96115
_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 0.85267 0.14733 0.05765 1.00000
  Li2 Li 0.14733 0.85267 0.94235 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.42211 0.57789 0.76719 1.00000
  Sn2 Sn 0.57789 0.42211 0.23281 1.00000
  Pd1 Pd 0.27074 0.72926 0.31123 1.00000
  Pd2 Pd 0.72926 0.27074 0.68877 1.00000
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