Navigation

HEAS Data Platform · Materials Science Database

Hf9FeRe4

Alexandria ALEX

Alex-ID: agm005277386 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Hf9FeRe4
Alex-ID
agm005277386
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
538.74
ų
Cell a
8.5580
Å
Cell b
8.5580
Å
Cell c
8.4938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf9FeRe4
Hf
18.00 · 64.3%
Fe
2.00 · 7.1%
Re
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-304.3476
eV
Raw total energy
-304.3476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
27.4766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

Hf9FeRe4

Computed at

2023-05-11 05:57:36.937900

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: agm005277386).

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 agm005277386
data_agm005277386
_cell_length_a     8.55805
_cell_length_b     8.55805
_cell_length_c     8.49376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       538.74088
_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 0.20016 0.40032 0.44142 1.00000
  Hf2 Hf 0.59968 0.79984 0.44142 1.00000
  Hf3 Hf 0.20016 0.79984 0.44142 1.00000
  Hf4 Hf 0.79984 0.59968 0.55858 1.00000
  Hf5 Hf 0.40032 0.20016 0.55858 1.00000
  Hf6 Hf 0.79984 0.20016 0.55858 1.00000
  Hf7 Hf 0.79984 0.59968 0.94142 1.00000
  Hf8 Hf 0.40032 0.20016 0.94142 1.00000
  Hf9 Hf 0.79984 0.20016 0.94142 1.00000
  Hf10 Hf 0.20016 0.40032 0.05858 1.00000
  Hf11 Hf 0.59968 0.79984 0.05858 1.00000
  Hf12 Hf 0.20016 0.79984 0.05858 1.00000
  Hf13 Hf 0.54057 0.08113 0.25000 1.00000
  Hf14 Hf 0.91887 0.45943 0.25000 1.00000
  Hf15 Hf 0.54057 0.45943 0.25000 1.00000
  Hf16 Hf 0.45943 0.91887 0.75000 1.00000
  Hf17 Hf 0.08113 0.54057 0.75000 1.00000
  Hf18 Hf 0.45943 0.54057 0.75000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  Re1 Re 0.88921 0.77842 0.25000 1.00000
  Re2 Re 0.22158 0.11079 0.25000 1.00000
  Re3 Re 0.88921 0.11079 0.25000 1.00000
  Re4 Re 0.11079 0.22158 0.75000 1.00000
  Re5 Re 0.77842 0.88921 0.75000 1.00000
  Re6 Re 0.11079 0.88921 0.75000 1.00000
  Re7 Re 0.00000 0.00000 0.50000 1.00000
  Re8 Re 0.00000 0.00000 0.00000 1.00000
Get direct link