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Zr7Os2

Alexandria ALEX

Alex-ID: agm014629026 · Space group: C2/m (#12)

Basic Information

Formula
Zr7Os2
Alex-ID
agm014629026
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.15
ų
Cell a
5.8150
Å
Cell b
5.8150
Å
Cell c
10.5709
Å
α angle
72.05
°
β angle
107.95
°
γ angle
146.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Os2
Zr
7.00 · 77.8%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2472
eV/atom
Corrected total energy
-84.5211
eV
Raw total energy
-84.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.9704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Zr7Os2

Computed at

2024-12-12 11:28:00

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: agm014629026).

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 agm014629026
data_agm014629026
_cell_length_a     5.81497
_cell_length_b     5.81497
_cell_length_c     10.57087
_cell_angle_alpha  72.04667
_cell_angle_beta   107.95333
_cell_angle_gamma  146.83520
_cell_volume       185.14953
_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 0.31704 0.68296 0.62027 1.00000
  Zr3 Zr 0.68296 0.31704 0.37973 1.00000
  Zr4 Zr 0.67816 0.32184 0.07719 1.00000
  Zr5 Zr 0.01715 0.98285 0.82659 1.00000
  Zr6 Zr 0.98285 0.01715 0.17341 1.00000
  Zr7 Zr 0.32184 0.67816 0.92281 1.00000
  Os1 Os 0.65975 0.34025 0.71380 1.00000
  Os2 Os 0.34025 0.65975 0.28620 1.00000
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