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Hf5Ge3H

Alexandria ALEX

Alex-ID: agm006412656 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Hf5Ge3H
Alex-ID
agm006412656
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
307.20
ų
Cell a
7.9846
Å
Cell b
7.9846
Å
Cell c
5.5639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Ge3H
Hf
10.00 · 55.6%
Ge
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.6377
eV/atom
Corrected total energy
-145.1965
eV
Raw total energy
-145.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7181
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Hf2GeH Hf4Ge2H Hf5Ge4

Computed at

2024-03-01 13:06:20.567579

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: agm006412656).

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 agm006412656
data_agm006412656
_cell_length_a     7.98460
_cell_length_b     7.98460
_cell_length_c     5.56393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.19815
_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 0.33333 0.66667 0.00000 1.00000
  Hf2 Hf 0.66667 0.33333 0.50000 1.00000
  Hf3 Hf 0.66667 0.33333 0.00000 1.00000
  Hf4 Hf 0.33333 0.66667 0.50000 1.00000
  Hf5 Hf 0.00000 0.74932 0.75000 1.00000
  Hf6 Hf 0.74932 0.00000 0.75000 1.00000
  Hf7 Hf 0.25068 0.25068 0.75000 1.00000
  Hf8 Hf 0.00000 0.25068 0.25000 1.00000
  Hf9 Hf 0.25068 0.00000 0.25000 1.00000
  Hf10 Hf 0.74932 0.74932 0.25000 1.00000
  Ge1 Ge 0.00000 0.39004 0.75000 1.00000
  Ge2 Ge 0.39004 0.00000 0.75000 1.00000
  Ge3 Ge 0.60996 0.60996 0.75000 1.00000
  Ge4 Ge 0.00000 0.60996 0.25000 1.00000
  Ge5 Ge 0.60996 0.00000 0.25000 1.00000
  Ge6 Ge 0.39004 0.39004 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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