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Hf2Zn3Ag

Alexandria ALEX

Alex-ID: agm005667630 · Space group: Fmmm (#69)

Basic Information

Formula
Hf2Zn3Ag
Alex-ID
agm005667630
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
209.47
ų
Cell a
5.4050
Å
Cell b
5.4050
Å
Cell c
8.3263
Å
α angle
101.52
°
β angle
101.52
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zn3Ag
Hf
4.00 · 33.3%
Zn
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-54.7704
eV
Raw total energy
-54.7704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.8994
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

HfZn2 Ag HfAg

Computed at

2023-08-25 10:44:58.460745

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: agm005667630).

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 agm005667630
data_agm005667630
_cell_length_a     5.40496
_cell_length_b     5.40496
_cell_length_c     8.32629
_cell_angle_alpha  101.52303
_cell_angle_beta   101.52304
_cell_angle_gamma  112.61502
_cell_volume       209.47383
_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 0.75000 0.50000 1.00000
  Hf2 Hf 0.74994 0.74994 1.00000 1.00000
  Hf3 Hf 0.75000 0.25000 0.50000 1.00000
  Hf4 Hf 0.25006 0.25006 0.00000 1.00000
  Zn1 Zn 0.32805 0.83596 0.16401 1.00000
  Zn2 Zn 0.16404 0.67195 0.83599 1.00000
  Zn3 Zn 0.67195 0.16404 0.83599 1.00000
  Zn4 Zn 0.83596 0.32805 0.16401 1.00000
  Zn5 Zn 0.16396 0.16396 0.32792 1.00000
  Zn6 Zn 0.83604 0.83604 0.67208 1.00000
  Ag1 Ag 0.66657 0.66657 0.33314 1.00000
  Ag2 Ag 0.33343 0.33343 0.66686 1.00000
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