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LiEr(TmIn2)2

Alexandria ALEX

Alex-ID: agm004805656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiEr(TmIn2)2
Alex-ID
agm004805656
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.74
ų
Cell a
5.1589
Å
Cell b
5.1589
Å
Cell c
9.0816
Å
α angle
73.50
°
β angle
73.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr(TmIn2)2
Li
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.3798
eV/atom
Corrected total energy
-29.5366
eV
Raw total energy
-29.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0743
eV
DOS at Fermi level
4.1013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiTm4In5 LiEr4In5 LiTmIn2

Computed at

2022-07-16 22:36:28.019448

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: agm004805656).

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 agm004805656
data_agm004805656
_cell_length_a     5.15890
_cell_length_b     5.15890
_cell_length_c     9.08163
_cell_angle_alpha  73.49917
_cell_angle_beta   73.49917
_cell_angle_gamma  60.00000
_cell_volume       197.74083
_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 0.00000 0.00000 1.00000
  Tm1 Tm 0.75279 0.75279 0.74163 1.00000
  Tm2 Tm 0.24721 0.24721 0.25837 1.00000
  In1 In 0.37751 0.37751 0.86746 1.00000
  In2 In 0.87305 0.87305 0.38086 1.00000
  In3 In 0.12695 0.12695 0.61914 1.00000
  In4 In 0.62249 0.62249 0.13254 1.00000
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