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Hf6MgZr12

Alexandria ALEX

Alex-ID: agm006107752 · Space group: R-3m (#166)

Basic Information

Formula
Hf6MgZr12
Alex-ID
agm006107752
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
448.73
ų
Cell a
7.7775
Å
Cell b
7.7779
Å
Cell c
7.7772
Å
α angle
99.48
°
β angle
99.28
°
γ angle
99.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6MgZr12
Hf
6.00 · 31.6%
Mg
1.00 · 5.3%
Zr
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
0.1914
eV/atom
Corrected total energy
-160.2569
eV
Raw total energy
-160.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
24.5059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Hf(MgZr)2 HfZr2

Computed at

2023-08-26 00:35:15.861380

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: agm006107752).

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 agm006107752
data_agm006107752
_cell_length_a     7.77750
_cell_length_b     7.77792
_cell_length_c     7.77725
_cell_angle_alpha  99.48410
_cell_angle_beta   99.28194
_cell_angle_gamma  99.66555
_cell_volume       448.72810
_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 0.09814 0.66089 0.09803 1.00000
  Hf2 Hf 0.09819 0.09837 0.66082 1.00000
  Hf3 Hf 0.66086 0.09834 0.09804 1.00000
  Hf4 Hf 0.90181 0.90163 0.33918 1.00000
  Hf5 Hf 0.90186 0.33911 0.90197 1.00000
  Hf6 Hf 0.33914 0.90166 0.90196 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.75574 0.24360 0.50000 1.00000
  Zr2 Zr 0.33754 0.07037 0.33684 1.00000
  Zr3 Zr 0.33714 0.33793 0.06833 1.00000
  Zr4 Zr 0.93068 0.66186 0.66336 1.00000
  Zr5 Zr 0.66286 0.66207 0.93167 1.00000
  Zr6 Zr 0.66246 0.92963 0.66316 1.00000
  Zr7 Zr 0.49998 0.75578 0.24550 1.00000
  Zr8 Zr 0.24557 0.50001 0.75381 1.00000
  Zr9 Zr 0.24426 0.75640 0.50000 1.00000
  Zr10 Zr 0.50002 0.24422 0.75450 1.00000
  Zr11 Zr 0.75443 0.49999 0.24619 1.00000
  Zr12 Zr 0.06932 0.33814 0.33664 1.00000
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