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Hf8Mg6Ti

Alexandria ALEX

Alex-ID: agm072143906 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hf8Mg6Ti
Alex-ID
agm072143906
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.98
ų
Cell a
7.0693
Å
Cell b
7.0372
Å
Cell c
6.9718
Å
α angle
95.72
°
β angle
107.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Mg6Ti
Hf
8.00 · 53.3%
Mg
6.00 · 40.0%
Ti
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0696
eV/atom
Corrected total energy
-96.0456
eV
Raw total energy
-96.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
11.8331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_751_spg2

Decomposition

HfMg Hf HfTi2

Computed at

2024-10-06 17:19:07.937425

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: agm072143906).

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 agm072143906
data_agm072143906
_cell_length_a     7.06928
_cell_length_b     7.03717
_cell_length_c     6.97175
_cell_angle_alpha  95.72306
_cell_angle_beta   107.49233
_cell_angle_gamma  89.99254
_cell_volume       328.97919
_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 0.80015 0.25078 0.66180 1.00000
  Hf2 Hf 0.19985 0.74922 0.33820 1.00000
  Hf3 Hf 0.99826 0.32522 0.34105 1.00000
  Hf4 Hf 0.19191 0.06797 0.66207 1.00000
  Hf5 Hf 0.60840 0.86763 0.66036 1.00000
  Hf6 Hf 0.00174 0.67478 0.65895 1.00000
  Hf7 Hf 0.80809 0.93203 0.33793 1.00000
  Hf8 Hf 0.39160 0.13237 0.33964 1.00000
  Mg1 Mg 0.39998 0.46933 0.66575 1.00000
  Mg2 Mg 0.80500 0.60302 0.99851 1.00000
  Mg3 Mg 0.60480 0.19825 0.99995 1.00000
  Mg4 Mg 0.60002 0.53067 0.33425 1.00000
  Mg5 Mg 0.19500 0.39698 0.00149 1.00000
  Mg6 Mg 0.39520 0.80175 0.00005 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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