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Li3La2MgNi12

Alexandria ALEX

Alex-ID: agm004501993 · Space group: R-3m (#166)

Basic Information

Formula
Li3La2MgNi12
Alex-ID
agm004501993
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.81
ų
Cell a
9.2851
Å
Cell b
9.2851
Å
Cell c
9.2851
Å
α angle
39.13
°
β angle
39.13
°
γ angle
39.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3La2MgNi12
Li
3.00 · 16.7%
La
2.00 · 11.1%
Mg
1.00 · 5.6%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3823
eV/atom
Formation energy
0.1551
eV/atom
Corrected total energy
-83.8063
eV
Raw total energy
-83.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7958
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

LaMg2Ni9 LiLaNi4 LiNi

Computed at

2022-06-20 07:25:44.355334

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: agm004501993).

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 agm004501993
data_agm004501993
_cell_length_a     9.28511
_cell_length_b     9.28511
_cell_length_c     9.28511
_cell_angle_alpha  39.13190
_cell_angle_beta   39.13190
_cell_angle_gamma  39.13190
_cell_volume       286.80611
_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
  La1 La 0.63675 0.63675 0.63675 1.00000
  La2 La 0.36325 0.36325 0.36325 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.41725 0.41725 0.79460 1.00000
  Ni2 Ni 0.86487 0.86487 0.47754 1.00000
  Ni3 Ni 0.47754 0.86487 0.86487 1.00000
  Ni4 Ni 0.79460 0.41725 0.41725 1.00000
  Ni5 Ni 0.86487 0.47754 0.86487 1.00000
  Ni6 Ni 0.41725 0.79460 0.41725 1.00000
  Ni7 Ni 0.58275 0.58275 0.20540 1.00000
  Ni8 Ni 0.13513 0.13513 0.52246 1.00000
  Ni9 Ni 0.52246 0.13513 0.13513 1.00000
  Ni10 Ni 0.20540 0.58275 0.58275 1.00000
  Ni11 Ni 0.13513 0.52246 0.13513 1.00000
  Ni12 Ni 0.58275 0.20540 0.58275 1.00000
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