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Zr3CoOs2

Alexandria ALEX

Alex-ID: agm039149178 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr3CoOs2
Alex-ID
agm039149178
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
104.73
ų
Cell a
4.6246
Å
Cell b
4.6246
Å
Cell c
5.6545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CoOs2
Zr
3.00 · 50.0%
Co
1.00 · 16.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.4473
eV/atom
Corrected total energy
-57.9114
eV
Raw total energy
-57.9114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3632
Total magnetisation
1.1417
μB

Additional Information

Prototype ID

AB2C3_5276_spg1

Decomposition

Zr4CoOs3 ZrCo

Computed at

2025-04-15 04:49:29

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: agm039149178).

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 agm039149178
data_agm039149178
_cell_length_a     4.62460
_cell_length_b     4.62460
_cell_length_c     5.65447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.72995
_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 0.50000 1.00000
  Zr2 Zr 0.66667 0.33333 0.83630 1.00000
  Zr3 Zr 0.33333 0.66667 0.16370 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66667 0.33333 0.33083 1.00000
  Os2 Os 0.33333 0.66667 0.66917 1.00000
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