Navigation

HEAS Data Platform · Materials Science Database

Hf5Zr2AgOs2

Alexandria ALEX

Alex-ID: agm005139935 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf5Zr2AgOs2
Alex-ID
agm005139935
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
423.67
ų
Cell a
3.3405
Å
Cell b
11.2617
Å
Cell c
11.2617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Zr2AgOs2
Hf
10.00 · 50.0%
Zr
4.00 · 20.0%
Ag
2.00 · 10.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.1817
eV/atom
Corrected total energy
-187.9823
eV
Raw total energy
-187.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6714
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

HfZr2 Hf2Ag HfOs

Computed at

2022-07-15 07:02:11.470012

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: agm005139935).

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 agm005139935
data_agm005139935
_cell_length_a     3.34055
_cell_length_b     11.26169
_cell_length_c     11.26169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.66747
_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 0.20670 0.04653 1.00000
  Hf2 Hf 0.50000 0.79330 0.95347 1.00000
  Hf3 Hf 0.50000 0.04653 0.79330 1.00000
  Hf4 Hf 0.50000 0.70670 0.45347 1.00000
  Hf5 Hf 0.50000 0.95347 0.20670 1.00000
  Hf6 Hf 0.50000 0.29330 0.54653 1.00000
  Hf7 Hf 0.50000 0.54653 0.70670 1.00000
  Hf8 Hf 0.50000 0.45347 0.29330 1.00000
  Hf9 Hf 0.50000 0.50000 0.00000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.68369 0.18369 1.00000
  Zr2 Zr 0.00000 0.31631 0.81631 1.00000
  Zr3 Zr 0.00000 0.18369 0.31631 1.00000
  Zr4 Zr 0.00000 0.81631 0.68369 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.13701 0.63701 1.00000
  Os2 Os 0.00000 0.86299 0.36299 1.00000
  Os3 Os 0.00000 0.63701 0.86299 1.00000
  Os4 Os 0.00000 0.36299 0.13701 1.00000
Get direct link