Navigation

HEAS Data Platform · Materials Science Database

HfMg6Fe

Alexandria ALEX

Alex-ID: agm005284770 · Space group: Amm2 (#38)

Basic Information

Formula
HfMg6Fe
Alex-ID
agm005284770
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
163.48
ų
Cell a
6.3313
Å
Cell b
6.3313
Å
Cell c
4.9535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg6Fe
Hf
1.00 · 12.5%
Mg
6.00 · 75.0%
Fe
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2887
eV/atom
Formation energy
0.2082
eV/atom
Corrected total energy
-26.3185
eV
Raw total energy
-26.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.0945
Total magnetisation
1.8663
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Mg HfFe

Computed at

2023-05-07 07:05:53.917961

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: agm005284770).

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 agm005284770
data_agm005284770
_cell_length_a     6.33125
_cell_length_b     6.33125
_cell_length_c     4.95352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.58292
_cell_volume       163.47606
_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 0.32207 0.67793 0.50000 1.00000
  Mg1 Mg 0.82450 0.67688 0.50000 1.00000
  Mg2 Mg 0.32312 0.17550 0.50000 1.00000
  Mg3 Mg 0.66991 0.83575 0.00000 1.00000
  Mg4 Mg 0.16425 0.33009 0.00000 1.00000
  Mg5 Mg 0.69111 0.30889 0.00000 1.00000
  Mg6 Mg 0.16904 0.83096 0.00000 1.00000
  Fe1 Fe 0.83601 0.16399 0.50000 1.00000
Get direct link