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LiEr(MgAu2)2

Alexandria ALEX

Alex-ID: agm004803333 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiEr(MgAu2)2
Alex-ID
agm004803333
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.48
ų
Cell a
4.6924
Å
Cell b
4.6924
Å
Cell c
8.3930
Å
α angle
73.77
°
β angle
73.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr(MgAu2)2
Li
1.00 · 12.5%
Er
1.00 · 12.5%
Mg
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.6663
eV/atom
Corrected total energy
-28.1058
eV
Raw total energy
-28.1058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiMg2Au3 ErMgAu2 LiAu

Computed at

2022-07-16 22:54:03.969219

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: agm004803333).

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 agm004803333
data_agm004803333
_cell_length_a     4.69239
_cell_length_b     4.69239
_cell_length_c     8.39302
_cell_angle_alpha  73.76720
_cell_angle_beta   73.76720
_cell_angle_gamma  60.00000
_cell_volume       151.47617
_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
  Mg1 Mg 0.75613 0.75613 0.73160 1.00000
  Mg2 Mg 0.24387 0.24387 0.26840 1.00000
  Au1 Au 0.38598 0.38598 0.84207 1.00000
  Au2 Au 0.87388 0.87388 0.37835 1.00000
  Au3 Au 0.12612 0.12612 0.62165 1.00000
  Au4 Au 0.61402 0.61402 0.15793 1.00000
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