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Hf3Mg2Zn7

Alexandria ALEX

Alex-ID: agm024846022 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Mg2Zn7
Alex-ID
agm024846022
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.22
ų
Cell a
8.8833
Å
Cell b
8.8833
Å
Cell c
8.8833
Å
α angle
34.84
°
β angle
34.84
°
γ angle
34.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mg2Zn7
Hf
3.00 · 25.0%
Mg
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-42.9753
eV
Raw total energy
-42.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3853
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

HfMgZn4 Mg HfZn2

Computed at

2025-05-17 00:19:32

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: agm024846022).

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 agm024846022
data_agm024846022
_cell_length_a     8.88329
_cell_length_b     8.88329
_cell_length_c     8.88329
_cell_angle_alpha  34.83958
_cell_angle_beta   34.83958
_cell_angle_gamma  34.83958
_cell_volume       204.21879
_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
  Hf2 Hf 0.13935 0.13935 0.13935 1.00000
  Hf3 Hf 0.86065 0.86065 0.86065 1.00000
  Mg1 Mg 0.33487 0.33487 0.33487 1.00000
  Mg2 Mg 0.66513 0.66513 0.66513 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07769 0.59394 0.59394 1.00000
  Zn3 Zn 0.59394 0.59394 0.07769 1.00000
  Zn4 Zn 0.59394 0.07769 0.59394 1.00000
  Zn5 Zn 0.92231 0.40606 0.40606 1.00000
  Zn6 Zn 0.40606 0.92231 0.40606 1.00000
  Zn7 Zn 0.40606 0.40606 0.92231 1.00000
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