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Hf6Ti2Tc

Alexandria ALEX

Alex-ID: agm003487403 · Space group: Immm (#71)

Basic Information

Formula
Hf6Ti2Tc
Alex-ID
agm003487403
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.40
ų
Cell a
5.0714
Å
Cell b
8.2193
Å
Cell c
6.6032
Å
α angle
128.49
°
β angle
112.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Ti2Tc
Hf
6.00 · 66.7%
Ti
2.00 · 22.2%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3428
eV/atom
Formation energy
0.2040
eV/atom
Corrected total energy
-84.0408
eV
Raw total energy
-84.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

HfTi2Tc Hf

Computed at

2022-03-11 02:23:33.359734

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: agm003487403).

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 agm003487403
data_agm003487403
_cell_length_a     5.07141
_cell_length_b     8.21927
_cell_length_c     6.60320
_cell_angle_alpha  128.48943
_cell_angle_beta   112.71394
_cell_angle_gamma  90.00000
_cell_volume       187.39962
_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 0.16251 0.46844 0.32384 1.00000
  Hf2 Hf 0.83749 0.14460 0.67616 1.00000
  Hf3 Hf 0.83749 0.53156 0.67616 1.00000
  Hf4 Hf 0.50000 0.18136 1.00000 1.00000
  Hf5 Hf 0.16251 0.85540 0.32384 1.00000
  Hf6 Hf 0.50000 0.81864 0.00000 1.00000
  Ti1 Ti 0.65818 0.65713 0.31426 1.00000
  Ti2 Ti 0.34182 0.34287 0.68574 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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