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HfZn11Os

Alexandria ALEX

Alex-ID: agm005702271 · Space group: C2/m (#12)

Basic Information

Formula
HfZn11Os
Alex-ID
agm005702271
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.43
ų
Cell a
5.1636
Å
Cell b
6.6749
Å
Cell c
6.8602
Å
α angle
80.83
°
β angle
67.89
°
γ angle
64.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn11Os
Hf
1.00 · 7.7%
Zn
11.00 · 84.6%
Os
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.0301
eV/atom
Corrected total energy
-35.6345
eV
Raw total energy
-35.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0831
eV
DOS at Fermi level
3.8283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Zn HfOs

Computed at

2023-06-29 15:39:56.072112

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: agm005702271).

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 agm005702271
data_agm005702271
_cell_length_a     5.16363
_cell_length_b     6.67490
_cell_length_c     6.86025
_cell_angle_alpha  80.82503
_cell_angle_beta   67.89259
_cell_angle_gamma  64.93281
_cell_volume       198.43271
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.28958 0.21016 0.21258 1.00000
  Zn2 Zn 0.71042 0.78984 0.78742 1.00000
  Zn3 Zn 0.49784 0.78984 0.21258 1.00000
  Zn4 Zn 0.50216 0.21016 0.78742 1.00000
  Zn5 Zn 0.36635 0.64819 0.65522 1.00000
  Zn6 Zn 0.63365 0.35181 0.34478 1.00000
  Zn7 Zn 0.97843 0.35181 0.65522 1.00000
  Zn8 Zn 0.02157 0.64819 0.34478 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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