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Li3Er2GaNi12

Alexandria ALEX

Alex-ID: agm004501656 · Space group: R-3m (#166)

Basic Information

Formula
Li3Er2GaNi12
Alex-ID
agm004501656
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.45
ų
Cell a
11.6796
Å
Cell b
11.6796
Å
Cell c
11.6796
Å
α angle
25.21
°
β angle
25.21
°
γ angle
25.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Er2GaNi12
Li
3.00 · 16.7%
Er
2.00 · 11.1%
Ga
1.00 · 5.6%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3274
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-86.9853
eV
Raw total energy
-86.9853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5272
Total magnetisation
-2.9883
μB

Additional Information

Prototype ID

AB2C3D12_97_spg166

Decomposition

LiErNi4 Li2Er2Ni15 LiGaNi2

Computed at

2022-06-20 11:36:08.642790

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: agm004501656).

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 agm004501656
data_agm004501656
_cell_length_a     11.67963
_cell_length_b     11.67963
_cell_length_c     11.67963
_cell_angle_alpha  25.21460
_cell_angle_beta   25.21460
_cell_angle_gamma  25.21460
_cell_volume       254.45202
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.64034 0.64034 0.64034 1.00000
  Er2 Er 0.35966 0.35966 0.35966 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.40002 0.40002 0.86985 1.00000
  Ni2 Ni 0.89129 0.89129 0.38733 1.00000
  Ni3 Ni 0.38733 0.89129 0.89129 1.00000
  Ni4 Ni 0.86985 0.40002 0.40002 1.00000
  Ni5 Ni 0.89129 0.38733 0.89129 1.00000
  Ni6 Ni 0.40002 0.86985 0.40002 1.00000
  Ni7 Ni 0.59998 0.59998 0.13015 1.00000
  Ni8 Ni 0.10871 0.10871 0.61267 1.00000
  Ni9 Ni 0.61267 0.10871 0.10871 1.00000
  Ni10 Ni 0.13015 0.59998 0.59998 1.00000
  Ni11 Ni 0.10871 0.61267 0.10871 1.00000
  Ni12 Ni 0.59998 0.13015 0.59998 1.00000
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