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Hf5TcGe5

Alexandria ALEX

Alex-ID: agm003672540 · Space group: C2/m (#12)

Basic Information

Formula
Hf5TcGe5
Alex-ID
agm003672540
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.25
ų
Cell a
5.3292
Å
Cell b
6.3783
Å
Cell c
7.6979
Å
α angle
108.82
°
β angle
90.00
°
γ angle
114.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5TcGe5
Hf
5.00 · 45.5%
Tc
1.00 · 9.1%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4860
eV/atom
Formation energy
-0.1797
eV/atom
Corrected total energy
-85.1962
eV
Raw total energy
-85.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
8.2349
Total magnetisation
0.3873
μB

Additional Information

Prototype ID

AB5C5_17_spg5

Decomposition

Hf5Ge4 HfTcGe HfGe2

Computed at

2022-04-09 12:36:51.982538

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: agm003672540).

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 agm003672540
data_agm003672540
_cell_length_a     5.32921
_cell_length_b     6.37830
_cell_length_c     7.69787
_cell_angle_alpha  108.81605
_cell_angle_beta   90.00000
_cell_angle_gamma  114.69334
_cell_volume       222.24997
_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 0.67631 0.35262 0.33524 1.00000
  Hf2 Hf 0.65246 0.30492 0.81066 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.34754 0.69508 0.18934 1.00000
  Hf5 Hf 0.32369 0.64738 0.66476 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83256 0.66512 0.14939 1.00000
  Ge2 Ge 0.83872 0.67745 0.67791 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.16128 0.32255 0.32209 1.00000
  Ge5 Ge 0.16744 0.33488 0.85061 1.00000
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