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Zr3Zn2Os

Alexandria ALEX

Alex-ID: agm036619920 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr3Zn2Os
Alex-ID
agm036619920
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.39
ų
Cell a
7.4062
Å
Cell b
7.4062
Å
Cell c
3.3324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Zn2Os
Zr
3.00 · 50.0%
Zn
2.00 · 33.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-41.6338
eV
Raw total energy
-41.6338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2344
eV
DOS at Fermi level
1.6660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Zr3Zn2Os

Computed at

2025-01-03 21:54:08

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: agm036619920).

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 agm036619920
data_agm036619920
_cell_length_a     7.40623
_cell_length_b     7.40623
_cell_length_c     3.33245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.84966
_cell_volume       110.38975
_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 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.16090 0.83910 0.50000 1.00000
  Zr3 Zr 0.83910 0.16090 0.50000 1.00000
  Zn1 Zn 0.67091 0.32909 0.00000 1.00000
  Zn2 Zn 0.32909 0.67091 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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