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HfAg6

Alexandria ALEX

Alex-ID: agm005405251 · Space group: Im-3m (#229)

Basic Information

Formula
HfAg6
Alex-ID
agm005405251
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
195.12
ų
Cell a
6.3286
Å
Cell b
6.3286
Å
Cell c
6.3286
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAg6
Hf
1.00 · 14.3%
Ag
6.00 · 85.7%

Energy & Stability

Energy above hull
1.1767
eV/atom
Formation energy
1.1460
eV/atom
Corrected total energy
-19.0392
eV
Raw total energy
-19.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9650
Total magnetisation
1.3128
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

HfAg Ag

Computed at

2022-12-15 15:30:50.145948

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: agm005405251).

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 agm005405251
data_agm005405251
_cell_length_a     6.32861
_cell_length_b     6.32861
_cell_length_c     6.32861
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       195.12071
_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
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.50000 0.75000 0.25000 1.00000
  Ag3 Ag 0.25000 0.50000 0.75000 1.00000
  Ag4 Ag 0.75000 0.25000 0.50000 1.00000
  Ag5 Ag 0.50000 0.25000 0.75000 1.00000
  Ag6 Ag 0.75000 0.50000 0.25000 1.00000
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