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Hf2GeAs

Alexandria ALEX

Alex-ID: agm002833362 · Space group: I-42d (#122)

Basic Information

Formula
Hf2GeAs
Alex-ID
agm002833362
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
221.04
ų
Cell a
6.0315
Å
Cell b
6.0315
Å
Cell c
7.4234
Å
α angle
66.03
°
β angle
66.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2GeAs
As
2.00 · 25.0%
Hf
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8067
eV/atom
Formation energy
-0.0218
eV/atom
Corrected total energy
-58.5217
eV
Raw total energy
-58.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

HfGe2 Hf5Ge4 HfAs

Computed at

2017-01-25 10:16:50

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: agm002833362).

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 agm002833362
data_agm002833362
_cell_length_a     6.03148
_cell_length_b     6.03148
_cell_length_c     7.42343
_cell_angle_alpha  66.03074
_cell_angle_beta   66.03074
_cell_angle_gamma  90.00000
_cell_volume       221.03780
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.62241 0.12500 0.25000 1.00000
  Hf2 Hf 0.12759 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.37759 0.75000 1.00000
  Hf4 Hf 0.87500 0.87241 0.75000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
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