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Zn3Os5

Alexandria ALEX

Alex-ID: agm005495060 · Space group: Cmmm (#65)

Basic Information

Formula
Zn3Os5
Alex-ID
agm005495060
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.63
ų
Cell a
5.4713
Å
Cell b
5.4713
Å
Cell c
3.8297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Os5
Zn
3.00 · 37.5%
Os
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5036
eV/atom
Formation energy
0.4796
eV/atom
Corrected total energy
-56.1465
eV
Raw total energy
-56.1465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
10.6170
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Zn41Os8 Os

Computed at

2023-03-19 05:03:15.467699

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: agm005495060).

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 agm005495060
data_agm005495060
_cell_length_a     5.47127
_cell_length_b     5.47127
_cell_length_c     3.82973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.83557
_cell_volume       114.62993
_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 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25611 0.25611 0.50000 1.00000
  Zn3 Zn 0.74389 0.74389 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
  Os4 Os 0.75791 0.24209 0.50000 1.00000
  Os5 Os 0.24209 0.75791 0.50000 1.00000
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