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Li3Mg(NiO3)2

Alexandria ALEX

Alex-ID: agm010956294 · Space group: C2/m (#12)

Basic Information

Formula
Li3Mg(NiO3)2
Alex-ID
agm010956294
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.72
ų
Cell a
4.9935
Å
Cell b
4.9935
Å
Cell c
5.1164
Å
α angle
80.04
°
β angle
80.04
°
γ angle
119.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg(NiO3)2
Li
3.00 · 25.0%
Mg
1.00 · 8.3%
Ni
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.7005
eV/atom
Corrected total energy
-69.0590
eV
Raw total energy
-60.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
2.6466
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LiNiO2 Mg5NiO6 Li2NiO3

Computed at

2024-05-14 12:58:30.499527

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: agm010956294).

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 agm010956294
data_agm010956294
_cell_length_a     4.99347
_cell_length_b     4.99347
_cell_length_c     5.11640
_cell_angle_alpha  80.03533
_cell_angle_beta   80.03533
_cell_angle_gamma  119.14507
_cell_volume       104.71800
_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 0.32594 0.67406 0.50000 1.00000
  Li2 Li 0.67406 0.32594 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.83394 0.16606 0.00000 1.00000
  Ni2 Ni 0.16606 0.83394 0.00000 1.00000
  O1 O 0.43455 0.08031 0.22499 1.00000
  O2 O 0.77986 0.77986 0.22416 1.00000
  O3 O 0.08031 0.43455 0.22499 1.00000
  O4 O 0.22014 0.22014 0.77584 1.00000
  O5 O 0.56545 0.91969 0.77501 1.00000
  O6 O 0.91969 0.56545 0.77501 1.00000
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