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HfZnAg

Alexandria ALEX

Alex-ID: agm005685946 · Space group: Cmcm (#63)

Basic Information

Formula
HfZnAg
Alex-ID
agm005685946
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.35
ų
Cell a
3.1388
Å
Cell b
3.1024
Å
Cell c
11.6416
Å
α angle
97.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZnAg
Hf
2.00 · 33.3%
Zn
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-28.3961
eV
Raw total energy
-28.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10723_spg11

Decomposition

HfZn2 Ag HfAg

Computed at

2023-06-18 14:25:13.901503

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: agm005685946).

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 agm005685946
data_agm005685946
_cell_length_a     3.13882
_cell_length_b     3.10240
_cell_length_c     11.64160
_cell_angle_alpha  97.65723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.35357
_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 0.25000 0.29756 0.59512 1.00000
  Hf2 Hf 0.75000 0.70244 0.40488 1.00000
  Zn1 Zn 0.25000 0.11929 0.23858 1.00000
  Zn2 Zn 0.75000 0.88071 0.76142 1.00000
  Ag1 Ag 0.25000 0.44923 0.89847 1.00000
  Ag2 Ag 0.75000 0.55077 0.10153 1.00000
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