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Zn5Os3

Alexandria ALEX

Alex-ID: agm005495068 · Space group: Cmmm (#65)

Basic Information

Formula
Zn5Os3
Alex-ID
agm005495068
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.38
ų
Cell a
5.4528
Å
Cell b
5.4528
Å
Cell c
3.8203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Os3
Zn
5.00 · 62.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3112
eV/atom
Formation energy
0.2712
eV/atom
Corrected total energy
-37.9105
eV
Raw total energy
-37.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.2074
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Zn41Os8 Os

Computed at

2023-03-19 05:06:58.448765

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: agm005495068).

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 agm005495068
data_agm005495068
_cell_length_a     5.45283
_cell_length_b     5.45283
_cell_length_c     3.82035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.46444
_cell_volume       113.38418
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.74798 0.25202 0.50000 1.00000
  Zn5 Zn 0.25202 0.74798 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.24672 0.24672 0.50000 1.00000
  Os3 Os 0.75328 0.75328 0.50000 1.00000
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