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Li2Er(InAu)2

Alexandria ALEX

Alex-ID: agm024689527 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Er(InAu)2
Alex-ID
agm024689527
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.18
ų
Cell a
7.6662
Å
Cell b
7.6662
Å
Cell c
7.6662
Å
α angle
36.14
°
β angle
36.14
°
γ angle
36.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er(InAu)2
Li
2.00 · 28.6%
Er
1.00 · 14.3%
In
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5585
eV/atom
Corrected total energy
-24.3943
eV
Raw total energy
-24.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

ErInAu Li2InAu

Computed at

2025-05-05 05:07:49

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: agm024689527).

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 agm024689527
data_agm024689527
_cell_length_a     7.66623
_cell_length_b     7.66623
_cell_length_c     7.66623
_cell_angle_alpha  36.13714
_cell_angle_beta   36.13714
_cell_angle_gamma  36.13714
_cell_volume       140.18033
_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 0.14734 0.14734 0.14734 1.00000
  Li2 Li 0.85266 0.85266 0.85266 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57430 0.57430 0.57430 1.00000
  In2 In 0.42570 0.42570 0.42570 1.00000
  Au1 Au 0.73182 0.73182 0.73182 1.00000
  Au2 Au 0.26818 0.26818 0.26818 1.00000
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