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HfZnGe

Alexandria ALEX

Alex-ID: agm005704121 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HfZnGe
Alex-ID
agm005704121
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
108.26
ų
Cell a
3.8027
Å
Cell b
3.8539
Å
Cell c
7.6344
Å
α angle
104.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZnGe
Hf
2.00 · 33.3%
Zn
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.3147
eV/atom
Corrected total energy
-33.5861
eV
Raw total energy
-33.5861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
2.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Hf5Ge4 Zn HfGe2

Computed at

2023-06-18 14:38:03.609235

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: agm005704121).

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 agm005704121
data_agm005704121
_cell_length_a     3.80266
_cell_length_b     3.85390
_cell_length_c     7.63442
_cell_angle_alpha  104.61975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.26032
_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 0.25000 0.08877 0.17755 1.00000
  Hf2 Hf 0.75000 0.91123 0.82245 1.00000
  Zn1 Zn 0.25000 0.75175 0.50350 1.00000
  Zn2 Zn 0.75000 0.24825 0.49650 1.00000
  Ge1 Ge 0.25000 0.42580 0.85161 1.00000
  Ge2 Ge 0.75000 0.57420 0.14839 1.00000
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