Navigation

HEAS Data Platform · Materials Science Database

ZnCdOs4

Alexandria ALEX

Alex-ID: agm005443352 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ZnCdOs4
Alex-ID
agm005443352
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
99.98
ų
Cell a
5.2097
Å
Cell b
5.2097
Å
Cell c
5.2097
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCdOs4
Zn
1.00 · 16.7%
Cd
1.00 · 16.7%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7570
eV/atom
Formation energy
0.7463
eV/atom
Corrected total energy
-42.6430
eV
Raw total energy
-42.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
8.7046
Total magnetisation
0.5885
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Os Cd Zn41Os8

Computed at

2023-03-22 02:43:38.916230

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: agm005443352).

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 agm005443352
data_agm005443352
_cell_length_a     5.20967
_cell_length_b     5.20967
_cell_length_c     5.20967
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       99.98037
_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 0.25000 0.25000 0.25000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.62481 0.62481 0.12557 1.00000
  Os2 Os 0.62481 0.12557 0.62481 1.00000
  Os3 Os 0.62481 0.62481 0.62481 1.00000
  Os4 Os 0.12557 0.62481 0.62481 1.00000
Get direct link