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LiEr4In2Hg

Alexandria ALEX

Alex-ID: agm048442863 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiEr4In2Hg
Alex-ID
agm048442863
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.08
ų
Cell a
9.0991
Å
Cell b
9.0991
Å
Cell c
9.0991
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr4In2Hg
Li
1.00 · 12.5%
Er
4.00 · 50.0%
In
2.00 · 25.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.3591
eV/atom
Corrected total energy
-28.9379
eV
Raw total energy
-28.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3925
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

LiErHg Er3In2

Computed at

2025-02-27 14:19:52

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: agm048442863).

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 agm048442863
data_agm048442863
_cell_length_a     9.09906
_cell_length_b     9.09906
_cell_length_c     9.09906
_cell_angle_alpha  33.47149
_cell_angle_beta   33.47149
_cell_angle_gamma  33.47149
_cell_volume       204.07825
_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 0.62658 0.62658 0.62658 1.00000
  Er2 Er 0.12240 0.12240 0.12240 1.00000
  Er3 Er 0.87760 0.87760 0.87760 1.00000
  Er4 Er 0.37342 0.37342 0.37342 1.00000
  In1 In 0.24391 0.24391 0.24391 1.00000
  In2 In 0.75609 0.75609 0.75609 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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