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Li(ErIn2)2

Alexandria ALEX

Alex-ID: agm005993011 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li(ErIn2)2
Alex-ID
agm005993011
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.73
ų
Cell a
5.0265
Å
Cell b
6.2355
Å
Cell c
6.2355
Å
α angle
107.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ErIn2)2
Li
1.00 · 14.3%
Er
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-24.1220
eV
Raw total energy
-24.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

LiErIn2 LiEr4In5 LiEr2In5

Computed at

2023-10-13 18:47:10

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: agm005993011).

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 agm005993011
data_agm005993011
_cell_length_a     5.02654
_cell_length_b     6.23549
_cell_length_c     6.23549
_cell_angle_alpha  107.16724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.73135
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.72556 0.27444 1.00000
  Er2 Er 0.00000 0.27444 0.72556 1.00000
  In1 In 0.00000 0.79137 0.79137 1.00000
  In2 In 0.00000 0.20863 0.20863 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
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