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La5NiOs

Alexandria ALEX

Alex-ID: agm005765699 · Space group: C2/c (#15)

Basic Information

Formula
La5NiOs
Alex-ID
agm005765699
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
430.68
ų
Cell a
9.5353
Å
Cell b
9.5353
Å
Cell c
6.2025
Å
α angle
60.92
°
β angle
60.92
°
γ angle
77.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NiOs
La
10.00 · 71.4%
Ni
2.00 · 14.3%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-84.1047
eV
Raw total energy
-84.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_905_spg15

Decomposition

La3Ni4 La La4Os

Computed at

2023-07-17 14:59:07.867849

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: agm005765699).

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 agm005765699
data_agm005765699
_cell_length_a     9.53533
_cell_length_b     9.53533
_cell_length_c     6.20250
_cell_angle_alpha  60.92437
_cell_angle_beta   60.92437
_cell_angle_gamma  77.21590
_cell_volume       430.68257
_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 0.70559 0.92924 0.40732 1.00000
  La2 La 0.88272 0.15359 0.59427 1.00000
  La3 La 0.42924 0.20559 0.90732 1.00000
  La4 La 0.10286 0.39714 0.75000 1.00000
  La5 La 0.34641 0.61728 0.90573 1.00000
  La6 La 0.65359 0.38272 0.09427 1.00000
  La7 La 0.89714 0.60286 0.25000 1.00000
  La8 La 0.57076 0.79441 0.09268 1.00000
  La9 La 0.11728 0.84641 0.40573 1.00000
  La10 La 0.29441 0.07076 0.59268 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.84299 0.65701 0.75000 1.00000
  Os2 Os 0.15701 0.34299 0.25000 1.00000
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