Navigation

HEAS Data Platform · Materials Science Database

Hf6Mn2Au

Alexandria ALEX

Alex-ID: agm005703385 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf6Mn2Au
Alex-ID
agm005703385
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.97
ų
Cell a
7.6935
Å
Cell b
7.6935
Å
Cell c
7.6935
Å
α angle
105.01
°
β angle
111.48
°
γ angle
112.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Mn2Au
Hf
12.00 · 66.7%
Mn
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-165.7537
eV
Raw total energy
-165.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.4300
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Hf2Au HfMn2 Hf

Computed at

2023-07-08 17:57:36.375556

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: agm005703385).

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 agm005703385
data_agm005703385
_cell_length_a     7.69352
_cell_length_b     7.69352
_cell_length_c     7.69352
_cell_angle_alpha  105.01195
_cell_angle_beta   111.48333
_cell_angle_gamma  112.00880
_cell_volume       348.96816
_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 0.52643 0.71964 0.80679 1.00000
  Hf2 Hf 0.47357 0.28036 0.19321 1.00000
  Hf3 Hf 0.08714 0.28036 0.80679 1.00000
  Hf4 Hf 0.91286 0.71964 0.19321 1.00000
  Hf5 Hf 0.79569 0.75676 0.55245 1.00000
  Hf6 Hf 0.20431 0.24324 0.44755 1.00000
  Hf7 Hf 0.20431 0.75676 0.96107 1.00000
  Hf8 Hf 0.79569 0.24324 0.03893 1.00000
  Hf9 Hf 0.69008 0.36389 0.67381 1.00000
  Hf10 Hf 0.30992 0.63611 0.32619 1.00000
  Hf11 Hf 0.30992 0.98373 0.67381 1.00000
  Hf12 Hf 0.69008 0.01627 0.32619 1.00000
  Mn1 Mn 0.50000 0.38969 0.88969 1.00000
  Mn2 Mn 0.50000 0.61031 0.11031 1.00000
  Mn3 Mn 0.66422 1.00000 0.66422 1.00000
  Mn4 Mn 0.33578 0.00000 0.33578 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
Get direct link