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La2Ni17Os4

Alexandria ALEX

Alex-ID: agm007909658 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ni17Os4
Alex-ID
agm007909658
Elements
3
Sites
23
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
318.15
ų
Cell a
7.4556
Å
Cell b
7.4556
Å
Cell c
7.4556
Å
α angle
111.25
°
β angle
111.25
°
γ angle
105.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni17Os4
La
2.00 · 8.7%
Ni
17.00 · 73.9%
Os
4.00 · 17.4%

Energy & Stability

Energy above hull
0.3554
eV/atom
Formation energy
0.2095
eV/atom
Corrected total energy
-148.2808
eV
Raw total energy
-148.2808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
31.2746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C17_9_spg121

Decomposition

LaNi5 Os Ni

Computed at

2024-05-30 08:55:46.264783

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: agm007909658).

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 agm007909658
data_agm007909658
_cell_length_a     7.45561
_cell_length_b     7.45561
_cell_length_c     7.45561
_cell_angle_alpha  111.24578
_cell_angle_beta   111.24578
_cell_angle_gamma  105.97758
_cell_volume       318.14506
_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 0.70506 0.70506 0.00000 1.00000
  La2 La 0.29494 0.29494 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.21582 0.71582 1.00000
  Ni3 Ni 0.50000 0.78418 0.28418 1.00000
  Ni4 Ni 0.21582 0.50000 0.71582 1.00000
  Ni5 Ni 0.78418 0.50000 0.28418 1.00000
  Ni6 Ni 0.19247 0.80753 0.00000 1.00000
  Ni7 Ni 0.80753 0.19247 0.00000 1.00000
  Ni8 Ni 0.80753 0.80753 0.61505 1.00000
  Ni9 Ni 0.19247 0.19247 0.38495 1.00000
  Ni10 Ni 0.85360 0.49999 0.64638 1.00000
  Ni11 Ni 0.85360 0.20722 0.35362 1.00000
  Ni12 Ni 0.14640 0.79278 0.64638 1.00000
  Ni13 Ni 0.14640 0.50001 0.35362 1.00000
  Ni14 Ni 0.79278 0.14640 0.64638 1.00000
  Ni15 Ni 0.50001 0.14640 0.35362 1.00000
  Ni16 Ni 0.20722 0.85360 0.35362 1.00000
  Ni17 Ni 0.49999 0.85360 0.64638 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Os4 Os 0.50000 0.50000 0.50000 1.00000
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