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ZrOs2

Alexandria ALEX

Alex-ID: agm005456933 · Space group: Cmcm (#63)

Basic Information

Formula
ZrOs2
Alex-ID
agm005456933
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
100.20
ų
Cell a
8.0313
Å
Cell b
8.0313
Å
Cell c
4.4700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrOs2
Zr
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5481
eV/atom
Formation energy
0.1618
eV/atom
Corrected total energy
-61.0447
eV
Raw total energy
-61.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1151
eV
DOS at Fermi level
7.3985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

ZrOs2

Computed at

2023-03-22 03:53:47.884832

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: agm005456933).

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 agm005456933
data_agm005456933
_cell_length_a     8.03127
_cell_length_b     8.03127
_cell_length_c     4.46998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.66347
_cell_volume       100.20072
_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 0.20556 0.79444 0.75000 1.00000
  Zr2 Zr 0.79444 0.20556 0.25000 1.00000
  Os1 Os 0.90110 0.09890 0.75000 1.00000
  Os2 Os 0.09890 0.90110 0.25000 1.00000
  Os3 Os 0.45450 0.54550 0.25000 1.00000
  Os4 Os 0.54550 0.45450 0.75000 1.00000
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