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ZrOs2

Alexandria ALEX

Alex-ID: agm005483857 · Space group: C2/m (#12)

Basic Information

Formula
ZrOs2
Alex-ID
agm005483857
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.77
ų
Cell a
5.2785
Å
Cell b
5.2785
Å
Cell c
7.5537
Å
α angle
70.05
°
β angle
70.05
°
γ angle
30.79
°

Composition

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

Energy & Stability

Energy above hull
0.3419
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-62.2817
eV
Raw total energy
-62.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
5.1240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_200_spg12

Decomposition

ZrOs2

Computed at

2023-03-22 03:53:26.789648

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: agm005483857).

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 agm005483857
data_agm005483857
_cell_length_a     5.27847
_cell_length_b     5.27847
_cell_length_c     7.55372
_cell_angle_alpha  70.05121
_cell_angle_beta   70.05121
_cell_angle_gamma  30.79096
_cell_volume       100.76640
_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 0.65860 0.65860 0.37526 1.00000
  Zr2 Zr 0.34140 0.34140 0.62474 1.00000
  Os1 Os 0.05440 0.05440 0.74473 1.00000
  Os2 Os 0.63912 0.63912 0.98552 1.00000
  Os3 Os 0.36088 0.36088 0.01448 1.00000
  Os4 Os 0.94560 0.94560 0.25527 1.00000
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