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HEAS Data Platform · Materials Science Database

Li4NiOs

Alexandria ALEX

Alex-ID: agm005437643 · Space group: F-43m (#216)

Basic Information

Formula
Li4NiOs
Alex-ID
agm005437643
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
71.46
ų
Cell a
4.6580
Å
Cell b
4.6580
Å
Cell c
4.6580
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NiOs
Li
4.00 · 66.7%
Ni
1.00 · 16.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4534
eV/atom
Formation energy
0.4346
eV/atom
Corrected total energy
-22.0612
eV
Raw total energy
-22.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8055
Total magnetisation
1.5023
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Li LiNi Os

Computed at

2023-03-21 09:53:25.920081

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: agm005437643).

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 agm005437643
data_agm005437643
_cell_length_a     4.65800
_cell_length_b     4.65800
_cell_length_c     4.65800
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       71.46355
_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 0.62559 0.62559 0.12322 1.00000
  Li2 Li 0.62559 0.12322 0.62559 1.00000
  Li3 Li 0.62559 0.62559 0.62559 1.00000
  Li4 Li 0.12322 0.62559 0.62559 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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