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ZrCoOs

Alexandria ALEX

Alex-ID: agm005692024 · Space group: Imma (#74)

Basic Information

Formula
ZrCoOs
Alex-ID
agm005692024
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
92.58
ų
Cell a
5.0884
Å
Cell b
5.0884
Å
Cell c
5.0884
Å
α angle
89.31
°
β angle
119.99
°
γ angle
120.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCoOs
Zr
2.00 · 33.3%
Co
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-55.9784
eV
Raw total energy
-55.9784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4864
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrCoOs

Computed at

2023-06-17 06:09:33.594527

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: agm005692024).

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 agm005692024
data_agm005692024
_cell_length_a     5.08836
_cell_length_b     5.08836
_cell_length_c     5.08836
_cell_angle_alpha  89.31166
_cell_angle_beta   119.98873
_cell_angle_gamma  120.80942
_cell_volume       92.58249
_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 0.25000 0.12511 0.87511 1.00000
  Zr2 Zr 0.75000 0.87489 0.12489 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
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