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Hf2GeH

Alexandria ALEX

Alex-ID: agm073030993 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Hf2GeH
Alex-ID
agm073030993
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
132.18
ų
Cell a
5.6393
Å
Cell b
5.6393
Å
Cell c
5.6393
Å
α angle
103.16
°
β angle
103.16
°
γ angle
123.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2GeH
Hf
4.00 · 50.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5241
eV/atom
Formation energy
-0.1744
eV/atom
Corrected total energy
-56.9235
eV
Raw total energy
-56.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6094
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_10528_spg15

Decomposition

Hf2GeH

Computed at

2024-10-29 01:04:29

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: agm073030993).

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 agm073030993
data_agm073030993
_cell_length_a     5.63935
_cell_length_b     5.63935
_cell_length_c     5.63935
_cell_angle_alpha  103.15832
_cell_angle_beta   103.15832
_cell_angle_gamma  123.00519
_cell_volume       132.17865
_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 0.65758 0.84242 0.50000 1.00000
  Hf2 Hf 0.34242 0.15758 0.50000 1.00000
  Hf3 Hf 0.15758 0.65758 0.81516 1.00000
  Hf4 Hf 0.84242 0.34242 0.18484 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
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