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HfTc2Au

Alexandria ALEX

Alex-ID: agm002895892 · Space group: I-42d (#122)

Basic Information

Formula
HfTc2Au
Alex-ID
agm002895892
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
149.77
ų
Cell a
3.9048
Å
Cell b
3.9048
Å
Cell c
10.2037
Å
α angle
78.97
°
β angle
78.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTc2Au
Hf
2.00 · 25.0%
Au
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7095
eV/atom
Formation energy
0.3653
eV/atom
Corrected total energy
-65.0035
eV
Raw total energy
-65.0035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5540
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

HfTc2 HfAu2 Tc

Computed at

2023-03-27 00:04:27.731962

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: agm002895892).

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 agm002895892
data_agm002895892
_cell_length_a     3.90478
_cell_length_b     3.90478
_cell_length_c     10.20371
_cell_angle_alpha  78.96893
_cell_angle_beta   78.96893
_cell_angle_gamma  90.00000
_cell_volume       149.77499
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.56495 0.12500 0.25000 1.00000
  Tc2 Tc 0.18505 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.43505 0.75000 1.00000
  Tc4 Tc 0.87500 0.81495 0.75000 1.00000
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