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Hf3Tc

Alexandria ALEX

Alex-ID: agm003296338 · Space group: Cmcm (#63)

Basic Information

Formula
Hf3Tc
Alex-ID
agm003296338
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
163.63
ų
Cell a
3.3676
Å
Cell b
5.8948
Å
Cell c
8.6010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Tc
Hf
6.00 · 75.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-81.8103
eV
Raw total energy
-81.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.0722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_25_spg63

Decomposition

Hf3Tc

Computed at

2022-01-17 10:27:22.491338

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: agm003296338).

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 agm003296338
data_agm003296338
_cell_length_a     3.36760
_cell_length_b     5.89476
_cell_length_c     8.60104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.59732
_cell_volume       163.62720
_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 0.44897 0.89794 0.75000 1.00000
  Hf2 Hf 0.55103 0.10206 0.25000 1.00000
  Hf3 Hf 0.13533 0.27066 0.94521 1.00000
  Hf4 Hf 0.86467 0.72934 0.05479 1.00000
  Hf5 Hf 0.86467 0.72934 0.44521 1.00000
  Hf6 Hf 0.13533 0.27066 0.55479 1.00000
  Tc1 Tc 0.75160 0.50320 0.75000 1.00000
  Tc2 Tc 0.24840 0.49680 0.25000 1.00000
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