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LaNi4Os

Alexandria ALEX

Alex-ID: agm005448260 · Space group: F-43m (#216)

Basic Information

Formula
LaNi4Os
Alex-ID
agm005448260
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
86.76
ų
Cell a
4.9691
Å
Cell b
4.9691
Å
Cell c
4.9691
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi4Os
La
1.00 · 16.7%
Ni
4.00 · 66.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3822
eV/atom
Formation energy
0.1262
eV/atom
Corrected total energy
-38.5357
eV
Raw total energy
-38.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6043
Total magnetisation
3.0883
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

LaNi5 La3Ni4 Os

Computed at

2023-03-21 15:45:17.316071

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: agm005448260).

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 agm005448260
data_agm005448260
_cell_length_a     4.96908
_cell_length_b     4.96908
_cell_length_c     4.96908
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       86.75875
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.87020 0.37660 0.37660 1.00000
  Ni2 Ni 0.37660 0.37660 0.87020 1.00000
  Ni3 Ni 0.37660 0.87020 0.37660 1.00000
  Ni4 Ni 0.37660 0.37660 0.37660 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
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