Navigation

HEAS Data Platform · Materials Science Database

ZnOs3

Alexandria ALEX

Alex-ID: agm005495055 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnOs3
Alex-ID
agm005495055
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.53
ų
Cell a
8.1927
Å
Cell b
8.1927
Å
Cell c
8.1927
Å
α angle
152.82
°
β angle
152.82
°
γ angle
38.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnOs3
Zn
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4861
eV/atom
Formation energy
0.4701
eV/atom
Corrected total energy
-66.1741
eV
Raw total energy
-66.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
10.0611
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Zn41Os8 Os

Computed at

2023-03-19 05:15:18.756720

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: agm005495055).

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 agm005495055
data_agm005495055
_cell_length_a     8.19268
_cell_length_b     8.19268
_cell_length_c     8.19268
_cell_angle_alpha  152.82115
_cell_angle_beta   152.82115
_cell_angle_gamma  38.81535
_cell_volume       114.53276
_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 0.37768 0.37768 0.00000 1.00000
  Zn2 Zn 0.62232 0.62232 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.12570 0.12570 0.00000 1.00000
  Os3 Os 0.87430 0.87430 0.00000 1.00000
  Os4 Os 0.75000 0.25000 0.50000 1.00000
  Os5 Os 0.25000 0.75000 0.50000 1.00000
  Os6 Os 0.00000 0.50000 0.50000 1.00000
Get direct link