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ZrOs5

Alexandria ALEX

Alex-ID: agm005483863 · Space group: Cm (#8)

Basic Information

Formula
ZrOs5
Alex-ID
agm005483863
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.50
ų
Cell a
5.3014
Å
Cell b
5.3014
Å
Cell c
6.6645
Å
α angle
76.32
°
β angle
76.32
°
γ angle
30.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrOs5
Zr
1.00 · 16.7%
Os
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-64.7073
eV
Raw total energy
-64.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
4.2660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_525_spg8

Decomposition

ZrOs2 Os

Computed at

2023-03-22 22:35:28.305344

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: agm005483863).

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 agm005483863
data_agm005483863
_cell_length_a     5.30141
_cell_length_b     5.30141
_cell_length_c     6.66447
_cell_angle_alpha  76.32097
_cell_angle_beta   76.32097
_cell_angle_gamma  30.62556
_cell_volume       92.50492
_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
  Zr1 Zr 0.28153 0.28153 0.94869 1.00000
  Os1 Os 0.00992 0.00992 0.99812 1.00000
  Os2 Os 0.60208 0.60208 0.28546 1.00000
  Os3 Os 0.33249 0.33249 0.34506 1.00000
  Os4 Os 0.94796 0.94796 0.60351 1.00000
  Os5 Os 0.65936 0.65936 0.65250 1.00000
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