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Li(ErSn)2

Alexandria ALEX

Alex-ID: agm003405877 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Li(ErSn)2
Alex-ID
agm003405877
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
258.30
ų
Cell a
6.2656
Å
Cell b
6.4550
Å
Cell c
7.8115
Å
α angle
114.40
°
β angle
113.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ErSn)2
Li
2.00 · 20.0%
Er
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.4909
eV/atom
Corrected total energy
-42.9997
eV
Raw total energy
-42.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.9173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

LiErSn Er11Sn10 ErSn2

Computed at

2022-02-11 03:06:16.941321

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: agm003405877).

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 agm003405877
data_agm003405877
_cell_length_a     6.26560
_cell_length_b     6.45496
_cell_length_c     7.81152
_cell_angle_alpha  114.40408
_cell_angle_beta   113.64374
_cell_angle_gamma  90.00000
_cell_volume       258.30150
_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 0.75000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.50000 0.00000 1.00000
  Er1 Er 0.85979 0.64320 0.71959 1.00000
  Er2 Er 0.14021 0.35680 0.28041 1.00000
  Er3 Er 0.64021 0.92361 0.28041 1.00000
  Er4 Er 0.35979 0.07639 0.71959 1.00000
  Sn1 Sn 0.38272 0.62218 0.76544 1.00000
  Sn2 Sn 0.61728 0.37782 0.23456 1.00000
  Sn3 Sn 0.11728 0.85674 0.23456 1.00000
  Sn4 Sn 0.88272 0.14326 0.76544 1.00000
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