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Hf6Fe2Tc

Alexandria ALEX

Alex-ID: agm005758389 · Space group: C2/m (#12)

Basic Information

Formula
Hf6Fe2Tc
Alex-ID
agm005758389
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.03
ų
Cell a
4.5610
Å
Cell b
5.7015
Å
Cell c
7.3065
Å
α angle
114.07
°
β angle
108.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Fe2Tc
Hf
6.00 · 66.7%
Fe
2.00 · 22.2%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.1866
eV/atom
Corrected total energy
-88.6911
eV
Raw total energy
-88.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.9549
Total magnetisation
0.6641
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Hf4Tc HfFe

Computed at

2023-07-12 08:59:38.905391

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: agm005758389).

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 agm005758389
data_agm005758389
_cell_length_a     4.56097
_cell_length_b     5.70149
_cell_length_c     7.30650
_cell_angle_alpha  114.06718
_cell_angle_beta   108.18688
_cell_angle_gamma  90.00000
_cell_volume       163.03286
_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 0.28186 0.86081 0.56373 1.00000
  Hf2 Hf 0.94941 0.19780 0.89882 1.00000
  Hf3 Hf 0.61904 0.53667 0.23808 1.00000
  Hf4 Hf 0.05059 0.80220 0.10118 1.00000
  Hf5 Hf 0.71814 0.13919 0.43627 1.00000
  Hf6 Hf 0.38096 0.46333 0.76192 1.00000
  Fe1 Fe 0.83182 0.66247 0.66365 1.00000
  Fe2 Fe 0.16818 0.33753 0.33635 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
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