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Hf4TcAs

Alexandria ALEX

Alex-ID: agm003754641 · Space group: I4_1md (#109)

Basic Information

Formula
Hf4TcAs
Alex-ID
agm003754641
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
287.30
ų
Cell a
7.2049
Å
Cell b
7.2049
Å
Cell c
7.2049
Å
α angle
107.98
°
β angle
107.98
°
γ angle
112.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4TcAs
Hf
8.00 · 66.7%
Tc
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.6602
eV/atom
Formation energy
0.0702
eV/atom
Corrected total energy
-108.8160
eV
Raw total energy
-108.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_960_spg74

Decomposition

Hf5Tc4 Hf2As Hf3As

Computed at

2022-04-18 06:32:22.995446

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: agm003754641).

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 agm003754641
data_agm003754641
_cell_length_a     7.20488
_cell_length_b     7.20488
_cell_length_c     7.20488
_cell_angle_alpha  107.97891
_cell_angle_beta   107.97891
_cell_angle_gamma  112.49894
_cell_volume       287.30449
_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 0.24653 0.95389 0.70735 1.00000
  Hf2 Hf 0.75482 0.44432 0.68950 1.00000
  Hf3 Hf 0.70389 0.49653 0.20735 1.00000
  Hf4 Hf 0.19432 0.00482 0.18950 1.00000
  Hf5 Hf 0.28918 0.49653 0.79265 1.00000
  Hf6 Hf 0.81532 0.00482 0.81050 1.00000
  Hf7 Hf 0.75482 0.06532 0.31050 1.00000
  Hf8 Hf 0.24653 0.53918 0.29265 1.00000
  Tc1 Tc 0.25265 0.25265 0.00000 1.00000
  Tc2 Tc 0.00265 0.50265 0.50000 1.00000
  As1 As 0.74461 0.74461 0.00000 1.00000
  As2 As 0.49461 0.99461 0.50000 1.00000
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