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Li(Er2In)2

Alexandria ALEX

Alex-ID: agm006015302 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li(Er2In)2
Alex-ID
agm006015302
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.59
ų
Cell a
5.2011
Å
Cell b
5.2011
Å
Cell c
8.8323
Å
α angle
72.88
°
β angle
72.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Er2In)2
Li
1.00 · 14.3%
Er
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-26.9656
eV
Raw total energy
-26.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9198
Total magnetisation
-0.0132
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Li2ErIn Er2In Er

Computed at

2023-10-13 18:21:28

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: agm006015302).

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 agm006015302
data_agm006015302
_cell_length_a     5.20108
_cell_length_b     5.20108
_cell_length_c     8.83227
_cell_angle_alpha  72.87627
_cell_angle_beta   72.87627
_cell_angle_gamma  59.99999
_cell_volume       194.58824
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.87016 0.87016 0.38951 1.00000
  Er2 Er 0.12984 0.12984 0.61049 1.00000
  Er3 Er 0.61696 0.61696 0.14912 1.00000
  Er4 Er 0.38304 0.38304 0.85088 1.00000
  In1 In 0.74438 0.74438 0.76686 1.00000
  In2 In 0.25562 0.25562 0.23314 1.00000
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