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Li2Er(MgGa)2

Alexandria ALEX

Alex-ID: agm015779924 · Space group: R-3m (#166)

Basic Information

Formula
Li2Er(MgGa)2
Alex-ID
agm015779924
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.39
ų
Cell a
7.7814
Å
Cell b
7.7814
Å
Cell c
7.7814
Å
α angle
35.14
°
β angle
35.14
°
γ angle
35.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er(MgGa)2
Li
2.00 · 28.6%
Er
1.00 · 14.3%
Mg
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-19.8159
eV
Raw total energy
-19.8159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

ErMgGa Li2MgGa

Computed at

2025-05-19 10:07:21

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: agm015779924).

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 agm015779924
data_agm015779924
_cell_length_a     7.78139
_cell_length_b     7.78139
_cell_length_c     7.78139
_cell_angle_alpha  35.13780
_cell_angle_beta   35.13780
_cell_angle_gamma  35.13780
_cell_volume       139.38791
_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 0.14502 0.14502 0.14502 1.00000
  Li2 Li 0.85498 0.85498 0.85498 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.57805 0.57805 0.57805 1.00000
  Mg2 Mg 0.42195 0.42195 0.42195 1.00000
  Ga1 Ga 0.72954 0.72954 0.72954 1.00000
  Ga2 Ga 0.27046 0.27046 0.27046 1.00000
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