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LiEr4Ru3

Alexandria ALEX

Alex-ID: agm051911032 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiEr4Ru3
Alex-ID
agm051911032
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.03
ų
Cell a
8.3236
Å
Cell b
8.3236
Å
Cell c
8.3236
Å
α angle
33.68
°
β angle
33.68
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr4Ru3
Li
1.00 · 12.5%
Er
4.00 · 50.0%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-50.8757
eV
Raw total energy
-50.8757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

LiEr4Ru3

Computed at

2024-09-14 00:47:31.874231

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: agm051911032).

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 agm051911032
data_agm051911032
_cell_length_a     8.32359
_cell_length_b     8.32359
_cell_length_c     8.32359
_cell_angle_alpha  33.68411
_cell_angle_beta   33.68411
_cell_angle_gamma  33.68411
_cell_volume       158.03277
_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 0.87166 0.87166 0.87166 1.00000
  Er2 Er 0.37822 0.37822 0.37822 1.00000
  Er3 Er 0.12834 0.12834 0.12834 1.00000
  Er4 Er 0.62178 0.62178 0.62178 1.00000
  Ru1 Ru 0.25211 0.25211 0.25211 1.00000
  Ru2 Ru 0.74789 0.74789 0.74789 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
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