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Zr6NiOs5

Alexandria ALEX

Alex-ID: agm006099862 · Space group: Immm (#71)

Basic Information

Formula
Zr6NiOs5
Alex-ID
agm006099862
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.16
ų
Cell a
4.6532
Å
Cell b
6.5328
Å
Cell c
8.0494
Å
α angle
113.94
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6NiOs5
Ni
1.00 · 8.3%
Os
5.00 · 41.7%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.4884
eV/atom
Corrected total energy
-119.0818
eV
Raw total energy
-119.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
8.3780
Total magnetisation
0.0089
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ZrNi ZrOs

Computed at

2023-09-18 01:14:40.466846

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: agm006099862).

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 agm006099862
data_agm006099862
_cell_length_a     4.65318
_cell_length_b     6.53275
_cell_length_c     8.04938
_cell_angle_alpha  113.94028
_cell_angle_beta   106.80155
_cell_angle_gamma  90.00086
_cell_volume       212.15557
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66708 0.16708 0.33418 1.00000
  Os2 Os 0.33415 0.33405 0.66808 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.66585 0.66595 0.33192 1.00000
  Os5 Os 0.33292 0.83292 0.66582 1.00000
  Zr1 Zr 0.83415 0.58559 0.66827 1.00000
  Zr2 Zr 0.83412 0.08269 0.66827 1.00000
  Zr3 Zr 0.50003 0.75231 1.00000 1.00000
  Zr4 Zr 0.49997 0.24769 0.00000 1.00000
  Zr5 Zr 0.16588 0.91731 0.33173 1.00000
  Zr6 Zr 0.16585 0.41441 0.33173 1.00000
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