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ZrOs3

Alexandria ALEX

Alex-ID: agm005491289 · Space group: Cmcm (#63)

Basic Information

Formula
ZrOs3
Alex-ID
agm005491289
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.03
ų
Cell a
5.6306
Å
Cell b
5.6306
Å
Cell c
4.5403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrOs3
Zr
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3013
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-84.3824
eV
Raw total energy
-84.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
9.4404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

ZrOs2 Os

Computed at

2023-03-19 05:18:42.014202

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: agm005491289).

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 agm005491289
data_agm005491289
_cell_length_a     5.63056
_cell_length_b     5.63056
_cell_length_c     4.54030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.19733
_cell_volume       128.02762
_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 0.64178 0.35822 0.25000 1.00000
  Zr2 Zr 0.35822 0.64178 0.75000 1.00000
  Os1 Os 0.31923 0.13277 0.75000 1.00000
  Os2 Os 0.82772 0.17228 0.75000 1.00000
  Os3 Os 0.13277 0.31923 0.25000 1.00000
  Os4 Os 0.86723 0.68077 0.75000 1.00000
  Os5 Os 0.17228 0.82772 0.25000 1.00000
  Os6 Os 0.68077 0.86723 0.25000 1.00000
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