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Li2Ni6Mo

Alexandria ALEX

Alex-ID: agm005770149 · Space group: C2/c (#15)

Basic Information

Formula
Li2Ni6Mo
Alex-ID
agm005770149
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.00
ų
Cell a
4.4694
Å
Cell b
7.1919
Å
Cell c
7.1919
Å
α angle
108.94
°
β angle
98.77
°
γ angle
98.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni6Mo
Li
4.00 · 22.2%
Ni
12.00 · 66.7%
Mo
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
0.0745
eV/atom
Corrected total energy
-97.3832
eV
Raw total energy
-97.3832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
22.4217
Total magnetisation
1.0839
μB

Additional Information

Prototype ID

AB2C6_2792_spg15

Decomposition

LiNi6Mo Ni3Mo LiNi

Computed at

2023-07-08 13:03:04.283512

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: agm005770149).

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 agm005770149
data_agm005770149
_cell_length_a     4.46940
_cell_length_b     7.19193
_cell_length_c     7.19193
_cell_angle_alpha  108.93709
_cell_angle_beta   98.77236
_cell_angle_gamma  98.77236
_cell_volume       210.99839
_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 0.14630 0.34769 0.34394 1.00000
  Li2 Li 0.35370 0.65606 0.65231 1.00000
  Li3 Li 0.85370 0.65231 0.65606 1.00000
  Li4 Li 0.64630 0.34394 0.34769 1.00000
  Ni1 Ni 0.53872 0.36991 0.75623 1.00000
  Ni2 Ni 0.96128 0.24377 0.63009 1.00000
  Ni3 Ni 0.46128 0.63009 0.24377 1.00000
  Ni4 Ni 0.03872 0.75623 0.36991 1.00000
  Ni5 Ni 0.64787 0.90559 0.55768 1.00000
  Ni6 Ni 0.85213 0.44232 0.09441 1.00000
  Ni7 Ni 0.35213 0.09441 0.44232 1.00000
  Ni8 Ni 0.14787 0.55768 0.90559 1.00000
  Ni9 Ni 0.29922 0.28146 0.01037 1.00000
  Ni10 Ni 0.20078 0.98963 0.71854 1.00000
  Ni11 Ni 0.70078 0.71854 0.98963 1.00000
  Ni12 Ni 0.79922 0.01037 0.28146 1.00000
  Mo1 Mo 0.25000 0.92869 0.07131 1.00000
  Mo2 Mo 0.75000 0.07131 0.92869 1.00000
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