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Hf3Zn2Os

Alexandria ALEX

Alex-ID: agm036332867 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf3Zn2Os
Alex-ID
agm036332867
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.91
ų
Cell a
7.3481
Å
Cell b
7.3481
Å
Cell c
3.2685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zn2Os
Hf
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
-0.3807
eV/atom
Corrected total energy
-45.9307
eV
Raw total energy
-45.9307
eV

Electronic Structure

Indirect band gap
0.0287
eV
Direct band gap
0.1789
eV
DOS at Fermi level
1.4628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Hf3Zn2Os

Computed at

2024-12-30 06:39:00

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: agm036332867).

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 agm036332867
data_agm036332867
_cell_length_a     7.34806
_cell_length_b     7.34806
_cell_length_c     3.26853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.71541
_cell_volume       106.90761
_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
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.16114 0.83886 0.00000 1.00000
  Hf3 Hf 0.83886 0.16114 0.00000 1.00000
  Zn1 Zn 0.67111 0.32889 0.50000 1.00000
  Zn2 Zn 0.32889 0.67111 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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