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Hf6FeTc5

Alexandria ALEX

Alex-ID: agm006116470 · Space group: Immm (#71)

Basic Information

Formula
Hf6FeTc5
Alex-ID
agm006116470
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.47
ų
Cell a
4.5977
Å
Cell b
6.4836
Å
Cell c
7.9563
Å
α angle
114.04
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6FeTc5
Hf
6.00 · 50.0%
Fe
1.00 · 8.3%
Tc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.4497
eV/atom
Corrected total energy
-125.4099
eV
Raw total energy
-125.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2926
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Hf6FeTc5

Computed at

2023-08-26 14:33:02.616304

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: agm006116470).

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 agm006116470
data_agm006116470
_cell_length_a     4.59773
_cell_length_b     6.48363
_cell_length_c     7.95630
_cell_angle_alpha  114.04454
_cell_angle_beta   106.79376
_cell_angle_gamma  90.00123
_cell_volume       205.47009
_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 0.83466 0.58586 0.66926 1.00000
  Hf2 Hf 0.83460 0.08340 0.66926 1.00000
  Hf3 Hf 0.50008 0.75251 0.00000 1.00000
  Hf4 Hf 0.49992 0.24749 1.00000 1.00000
  Hf5 Hf 0.16540 0.91660 0.33074 1.00000
  Hf6 Hf 0.16534 0.41414 0.33074 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66588 0.16588 0.33176 1.00000
  Tc2 Tc 0.33358 0.33358 0.66716 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66642 0.66642 0.33284 1.00000
  Tc5 Tc 0.33412 0.83412 0.66824 1.00000
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