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Ba2Li2ErSn2

Alexandria ALEX

Alex-ID: agm024227838 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li2ErSn2
Alex-ID
agm024227838
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.35
ų
Cell a
12.2836
Å
Cell b
12.2836
Å
Cell c
12.2836
Å
α angle
22.66
°
β angle
22.66
°
γ angle
22.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2ErSn2
Ba
2.00 · 28.6%
Li
2.00 · 28.6%
Er
1.00 · 14.3%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-23.8487
eV
Raw total energy
-23.8487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5008
Total magnetisation
0.8870
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

BaLi2Sn Ba2Sn LiErSn Ba

Computed at

2025-04-18 13:05:06

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: agm024227838).

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 agm024227838
data_agm024227838
_cell_length_a     12.28363
_cell_length_b     12.28363
_cell_length_c     12.28363
_cell_angle_alpha  22.66004
_cell_angle_beta   22.66004
_cell_angle_gamma  22.66004
_cell_volume       241.34925
_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 0.88885 0.88885 0.88885 1.00000
  Ba2 Ba 0.11115 0.11115 0.11115 1.00000
  Li1 Li 0.37161 0.37161 0.37161 1.00000
  Li2 Li 0.62839 0.62839 0.62839 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.28519 0.28519 0.28519 1.00000
  Sn2 Sn 0.71481 0.71481 0.71481 1.00000
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