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Zr2Os

Alexandria ALEX

Alex-ID: agm005483873 · Space group: Immm (#71)

Basic Information

Formula
Zr2Os
Alex-ID
agm005483873
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.97
ų
Cell a
6.8247
Å
Cell b
6.8247
Å
Cell c
6.8247
Å
α angle
150.51
°
β angle
126.32
°
γ angle
62.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Os
Zr
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-57.9491
eV
Raw total energy
-57.9491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
3.8656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2766_spg12

Decomposition

Zr4Os3 Zr7Os2

Computed at

2023-03-22 03:28:07.026123

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: agm005483873).

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 agm005483873
data_agm005483873
_cell_length_a     6.82468
_cell_length_b     6.82468
_cell_length_c     6.82468
_cell_angle_alpha  150.50847
_cell_angle_beta   126.31554
_cell_angle_gamma  62.44110
_cell_volume       124.96700
_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 0.75816 0.00000 0.75816 1.00000
  Zr2 Zr 0.24184 0.00000 0.24184 1.00000
  Zr3 Zr 0.20671 0.70671 0.50000 1.00000
  Zr4 Zr 0.79329 0.29329 0.50000 1.00000
  Os1 Os 0.62504 0.62504 0.00000 1.00000
  Os2 Os 0.37496 0.37496 0.00000 1.00000
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