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Hf5Ti2Ge5

Alexandria ALEX

Alex-ID: agm003373239 · Space group: C2/m (#12)

Basic Information

Formula
Hf5Ti2Ge5
Alex-ID
agm003373239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.99
ų
Cell a
3.8289
Å
Cell b
6.5655
Å
Cell c
10.7762
Å
α angle
111.70
°
β angle
90.00
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Ti2Ge5
Hf
5.00 · 41.7%
Ti
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.3178
eV/atom
Formation energy
-0.4207
eV/atom
Corrected total energy
-93.6919
eV
Raw total energy
-93.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
7.8452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Hf2Ti3Ge4 Hf5Ge4 Hf3Ti2Ge3

Computed at

2022-02-08 22:04:30.045301

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: agm003373239).

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 agm003373239
data_agm003373239
_cell_length_a     3.82888
_cell_length_b     6.56548
_cell_length_c     10.77621
_cell_angle_alpha  111.69861
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95328
_cell_volume       238.98581
_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 0.00000 0.50000 1.00000
  Hf2 Hf 0.66076 0.32152 0.02950 1.00000
  Hf3 Hf 0.71901 0.43802 0.34202 1.00000
  Hf4 Hf 0.28099 0.56198 0.65798 1.00000
  Hf5 Hf 0.33924 0.67848 0.97050 1.00000
  Ti1 Ti 0.05945 0.11890 0.79395 1.00000
  Ti2 Ti 0.94055 0.88110 0.20605 1.00000
  Ge1 Ge 0.11161 0.22322 0.42233 1.00000
  Ge2 Ge 0.69191 0.38383 0.77875 1.00000
  Ge3 Ge 0.30809 0.61617 0.22125 1.00000
  Ge4 Ge 0.88839 0.77678 0.57767 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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