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Hf5TaTc6

Alexandria ALEX

Alex-ID: agm006111058 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf5TaTc6
Alex-ID
agm006111058
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.78
ų
Cell a
4.5951
Å
Cell b
6.4971
Å
Cell c
7.2655
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5TaTc6
Hf
5.00 · 41.7%
Tc
6.00 · 50.0%
Ta
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4924
eV/atom
Corrected total energy
-129.7242
eV
Raw total energy
-129.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Hf5TaTc6

Computed at

2023-09-10 04:25:47.047174

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: agm006111058).

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 agm006111058
data_agm006111058
_cell_length_a     4.59505
_cell_length_b     6.49708
_cell_length_c     7.26546
_cell_angle_alpha  90.00004
_cell_angle_beta   71.56517
_cell_angle_gamma  90.00010
_cell_volume       205.77532
_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 0.66667 0.50000 0.66665 1.00000
  Hf2 Hf 0.33353 1.00000 0.33293 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Hf4 Hf 0.66647 0.00000 0.66707 1.00000
  Hf5 Hf 0.33333 0.50000 0.33335 1.00000
  Tc1 Tc 0.83558 0.75244 0.32882 1.00000
  Tc2 Tc 0.83560 0.24756 0.32882 1.00000
  Tc3 Tc 0.50000 0.24492 1.00000 1.00000
  Tc4 Tc 0.50000 0.75508 0.00000 1.00000
  Tc5 Tc 0.16440 0.75244 0.67118 1.00000
  Tc6 Tc 0.16442 0.24756 0.67118 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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