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Hf3Ti3Ge5

Alexandria ALEX

Alex-ID: agm008295517 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf3Ti3Ge5
Alex-ID
agm008295517
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.96
ų
Cell a
9.9409
Å
Cell b
9.9409
Å
Cell c
8.1980
Å
α angle
65.66
°
β angle
114.34
°
γ angle
148.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti3Ge5
Hf
6.00 · 27.3%
Ti
6.00 · 27.3%
Ge
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.7154
eV/atom
Corrected total energy
-169.0021
eV
Raw total energy
-169.0021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
16.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_120_spg12

Decomposition

Hf2Ti3Ge4 Hf5Ge4 HfGe2

Computed at

2025-01-29 17:04:47

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: agm008295517).

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 agm008295517
data_agm008295517
_cell_length_a     9.94089
_cell_length_b     9.94089
_cell_length_c     8.19803
_cell_angle_alpha  65.66000
_cell_angle_beta   114.34000
_cell_angle_gamma  148.73955
_cell_volume       379.95816
_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 0.35778 0.64222 0.97376 1.00000
  Hf2 Hf 0.64222 0.35778 0.02624 1.00000
  Hf3 Hf 0.14338 0.85662 0.25599 1.00000
  Hf4 Hf 0.85662 0.14338 0.74401 1.00000
  Hf5 Hf 0.06107 0.93893 0.79965 1.00000
  Hf6 Hf 0.93893 0.06107 0.20035 1.00000
  Ti1 Ti 0.94193 0.55662 0.69189 1.00000
  Ti2 Ti 0.55662 0.94193 0.30811 1.00000
  Ti3 Ti 0.05807 0.44338 0.30811 1.00000
  Ti4 Ti 0.44338 0.05807 0.69189 1.00000
  Ti5 Ti 0.43898 0.56102 0.67888 1.00000
  Ti6 Ti 0.56102 0.43898 0.32112 1.00000
  Ge1 Ge 0.25665 0.25665 0.00000 1.00000
  Ge2 Ge 0.74335 0.74335 0.00000 1.00000
  Ge3 Ge 0.21379 0.78621 0.00929 1.00000
  Ge4 Ge 0.78621 0.21379 0.99071 1.00000
  Ge5 Ge 0.29034 0.70966 0.58827 1.00000
  Ge6 Ge 0.70966 0.29034 0.41173 1.00000
  Ge7 Ge 0.43157 0.56843 0.34134 1.00000
  Ge8 Ge 0.56843 0.43157 0.65866 1.00000
  Ge9 Ge 0.07307 0.92693 0.47641 1.00000
  Ge10 Ge 0.92693 0.07307 0.52359 1.00000
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