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HfMg6Zr

Alexandria ALEX

Alex-ID: agm005223602 · Space group: Amm2 (#38)

Basic Information

Formula
HfMg6Zr
Alex-ID
agm005223602
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
180.25
ų
Cell a
6.4904
Å
Cell b
6.4904
Å
Cell c
5.0389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg6Zr
Hf
1.00 · 12.5%
Mg
6.00 · 75.0%
Zr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-27.3100
eV
Raw total energy
-27.3100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
6.0117
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

HfMg Hf(MgZr)2 Mg

Computed at

2023-05-07 07:33:18.161724

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: agm005223602).

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 agm005223602
data_agm005223602
_cell_length_a     6.49043
_cell_length_b     6.49043
_cell_length_c     5.03885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.87836
_cell_volume       180.24954
_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 0.31213 0.68787 0.50000 1.00000
  Mg1 Mg 0.66811 0.81901 0.00000 1.00000
  Mg2 Mg 0.18099 0.33189 0.00000 1.00000
  Mg3 Mg 0.67134 0.32866 0.00000 1.00000
  Mg4 Mg 0.83185 0.68115 0.50000 1.00000
  Mg5 Mg 0.31885 0.16815 0.50000 1.00000
  Mg6 Mg 0.82885 0.17115 0.50000 1.00000
  Zr1 Zr 0.18789 0.81211 0.00000 1.00000
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