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Zr6Co5Os

Alexandria ALEX

Alex-ID: agm006116316 · Space group: Cmmm (#65)

Basic Information

Formula
Zr6Co5Os
Alex-ID
agm006116316
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.53
ų
Cell a
4.5558
Å
Cell b
6.4201
Å
Cell c
7.1978
Å
α angle
90.00
°
β angle
108.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Co5Os
Os
1.00 · 8.3%
Co
5.00 · 41.7%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-101.9038
eV
Raw total energy
-101.9038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.6163
Total magnetisation
4.3279
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zr4CoOs3 ZrCo

Computed at

2023-08-24 16:22:16.924134

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: agm006116316).

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 agm006116316
data_agm006116316
_cell_length_a     4.55577
_cell_length_b     6.42008
_cell_length_c     7.19775
_cell_angle_alpha  90.00015
_cell_angle_beta   108.60129
_cell_angle_gamma  90.00007
_cell_volume       199.52541
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66517 0.50000 0.33111 1.00000
  Co2 Co 0.33322 1.00000 0.66616 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.66678 0.00000 0.33384 1.00000
  Co5 Co 0.33483 0.50000 0.66889 1.00000
  Zr1 Zr 0.83201 0.74822 0.66370 1.00000
  Zr2 Zr 0.83201 0.25177 0.66370 1.00000
  Zr3 Zr 0.50000 0.25310 1.00000 1.00000
  Zr4 Zr 0.50000 0.74690 0.00000 1.00000
  Zr5 Zr 0.16799 0.74823 0.33630 1.00000
  Zr6 Zr 0.16799 0.25178 0.33630 1.00000
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