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Hf12MnAl6

Alexandria ALEX

Alex-ID: agm003693045 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf12MnAl6
Alex-ID
agm003693045
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
374.05
ų
Cell a
7.2062
Å
Cell b
7.2062
Å
Cell c
7.2062
Å
α angle
89.02
°
β angle
89.02
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12MnAl6
Hf
12.00 · 63.2%
Mn
1.00 · 5.3%
Al
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.1563
eV/atom
Corrected total energy
-154.0534
eV
Raw total energy
-154.0534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9876
Total magnetisation
2.0145
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Hf3Al Hf6MnAl2 HfAl

Computed at

2022-04-11 12:58:12.132429

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: agm003693045).

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 agm003693045
data_agm003693045
_cell_length_a     7.20617
_cell_length_b     7.20617
_cell_length_c     7.20617
_cell_angle_alpha  89.01895
_cell_angle_beta   89.01895
_cell_angle_gamma  89.01895
_cell_volume       374.04503
_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 0.80760 0.51714 0.43492 1.00000
  Hf2 Hf 0.43492 0.80760 0.51714 1.00000
  Hf3 Hf 0.51714 0.43492 0.80760 1.00000
  Hf4 Hf 0.19240 0.48286 0.56508 1.00000
  Hf5 Hf 0.56508 0.19240 0.48286 1.00000
  Hf6 Hf 0.48286 0.56508 0.19240 1.00000
  Hf7 Hf 0.04616 0.14774 0.37623 1.00000
  Hf8 Hf 0.85226 0.62377 0.95384 1.00000
  Hf9 Hf 0.62377 0.95384 0.85226 1.00000
  Hf10 Hf 0.95384 0.85226 0.62377 1.00000
  Hf11 Hf 0.14774 0.37623 0.04616 1.00000
  Hf12 Hf 0.37623 0.04616 0.14774 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.74188 0.88645 0.25198 1.00000
  Al2 Al 0.74802 0.25812 0.11355 1.00000
  Al3 Al 0.11355 0.74802 0.25812 1.00000
  Al4 Al 0.25812 0.11355 0.74802 1.00000
  Al5 Al 0.25198 0.74188 0.88645 1.00000
  Al6 Al 0.88645 0.25198 0.74188 1.00000
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