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Zr5Os2

Alexandria ALEX

Alex-ID: agm010060844 · Space group: C2/m (#12)

Basic Information

Formula
Zr5Os2
Alex-ID
agm010060844
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.76
ų
Cell a
9.2067
Å
Cell b
9.2067
Å
Cell c
11.0796
Å
α angle
63.02
°
β angle
63.02
°
γ angle
20.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Os2
Zr
10.00 · 71.4%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1782
eV/atom
Formation energy
-0.1319
eV/atom
Corrected total energy
-132.2471
eV
Raw total energy
-132.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
12.9020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_649_spg12

Decomposition

Zr4Os3 Zr7Os2

Computed at

2024-04-06 15:19:21

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: agm010060844).

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 agm010060844
data_agm010060844
_cell_length_a     9.20666
_cell_length_b     9.20666
_cell_length_c     11.07960
_cell_angle_alpha  63.01783
_cell_angle_beta   63.01783
_cell_angle_gamma  20.64192
_cell_volume       293.76152
_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 0.71874 0.71874 0.27517 1.00000
  Zr2 Zr 0.28126 0.28126 0.72483 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.67509 0.67509 0.99829 1.00000
  Zr5 Zr 0.50983 0.50983 0.73661 1.00000
  Zr6 Zr 0.17126 0.17126 0.54719 1.00000
  Zr7 Zr 0.32491 0.32491 0.00171 1.00000
  Zr8 Zr 0.82874 0.82874 0.45281 1.00000
  Zr9 Zr 0.00000 0.00000 0.50000 1.00000
  Zr10 Zr 0.49017 0.49017 0.26339 1.00000
  Os1 Os 0.36297 0.36297 0.21486 1.00000
  Os2 Os 0.63703 0.63703 0.78514 1.00000
  Os3 Os 0.11786 0.11786 0.22199 1.00000
  Os4 Os 0.88214 0.88214 0.77801 1.00000
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