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Zr5Os4

Alexandria ALEX

Alex-ID: agm005502503 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr5Os4
Alex-ID
agm005502503
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.70
ų
Cell a
6.4154
Å
Cell b
6.4154
Å
Cell c
6.4154
Å
α angle
97.61
°
β angle
97.61
°
γ angle
137.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Os4
Zr
5.00 · 55.6%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3996
eV/atom
Formation energy
-0.0674
eV/atom
Corrected total energy
-88.2665
eV
Raw total energy
-88.2665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
10.9079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Zr4Os3 ZrOs

Computed at

2023-03-19 16:11:22.141239

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: agm005502503).

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 agm005502503
data_agm005502503
_cell_length_a     6.41536
_cell_length_b     6.41536
_cell_length_c     6.41536
_cell_angle_alpha  97.60736
_cell_angle_beta   97.60736
_cell_angle_gamma  137.32688
_cell_volume       166.70067
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.32182 0.67818 0.00000 1.00000
  Zr3 Zr 0.67818 0.32182 0.00000 1.00000
  Zr4 Zr 0.32182 0.32182 0.64364 1.00000
  Zr5 Zr 0.67818 0.67818 0.35636 1.00000
  Os1 Os 0.00000 0.64986 0.64986 1.00000
  Os2 Os 0.00000 0.35014 0.35014 1.00000
  Os3 Os 0.35014 0.00000 0.35014 1.00000
  Os4 Os 0.64986 0.00000 0.64986 1.00000
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