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HfZr5Tc6

Alexandria ALEX

Alex-ID: agm006116460 · Space group: Cmmm (#65)

Basic Information

Formula
HfZr5Tc6
Alex-ID
agm006116460
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.52
ų
Cell a
4.6527
Å
Cell b
6.5796
Å
Cell c
7.3544
Å
α angle
90.00
°
β angle
71.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr5Tc6
Hf
1.00 · 8.3%
Tc
6.00 · 50.0%
Zr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.3759
eV/atom
Corrected total energy
-119.4004
eV
Raw total energy
-119.4004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.1978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HfZr2Tc3 ZrTc

Computed at

2023-09-19 14:09:09.336413

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: agm006116460).

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 agm006116460
data_agm006116460
_cell_length_a     4.65273
_cell_length_b     6.57965
_cell_length_c     7.35442
_cell_angle_alpha  90.00009
_cell_angle_beta   71.50907
_cell_angle_gamma  90.00007
_cell_volume       213.52000
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.83378 0.75052 0.33247 1.00000
  Tc2 Tc 0.83382 0.24948 0.33247 1.00000
  Tc3 Tc 0.49999 0.24871 0.00000 1.00000
  Tc4 Tc 0.50001 0.75129 1.00000 1.00000
  Tc5 Tc 0.16618 0.75052 0.66753 1.00000
  Tc6 Tc 0.16622 0.24948 0.66753 1.00000
  Zr1 Zr 0.66652 0.50000 0.66683 1.00000
  Zr2 Zr 0.33395 1.00000 0.33208 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.66605 0.00000 0.66792 1.00000
  Zr5 Zr 0.33348 0.50000 0.33317 1.00000
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