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Hf7Ge5Sb

Alexandria ALEX

Alex-ID: agm003679042 · Space group: Imm2 (#44)

Basic Information

Formula
Hf7Ge5Sb
Alex-ID
agm003679042
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
258.06
ų
Cell a
5.4933
Å
Cell b
7.3889
Å
Cell c
7.3889
Å
α angle
84.85
°
β angle
68.18
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7Ge5Sb
Hf
7.00 · 53.8%
Ge
5.00 · 38.5%
Sb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3357
eV/atom
Formation energy
-0.3435
eV/atom
Corrected total energy
-101.3488
eV
Raw total energy
-101.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Hf5Ge4 HfSb2 HfSb

Computed at

2022-04-10 06:42:53.168196

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: agm003679042).

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 agm003679042
data_agm003679042
_cell_length_a     5.49329
_cell_length_b     7.38894
_cell_length_c     7.38894
_cell_angle_alpha  84.85283
_cell_angle_beta   68.17803
_cell_angle_gamma  68.17803
_cell_volume       258.06281
_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 0.62577 0.37423 0.37423 1.00000
  Hf2 Hf 0.28567 0.71433 0.71433 1.00000
  Hf3 Hf 0.00610 0.33058 0.65722 1.00000
  Hf4 Hf 0.00610 0.65722 0.33058 1.00000
  Hf5 Hf 0.26912 0.23088 0.23088 1.00000
  Hf6 Hf 0.52209 0.80850 0.14731 1.00000
  Hf7 Hf 0.52209 0.14731 0.80850 1.00000
  Ge1 Ge 0.51043 0.00285 0.47726 1.00000
  Ge2 Ge 0.00947 0.00285 0.47726 1.00000
  Ge3 Ge 0.51043 0.47726 0.00285 1.00000
  Ge4 Ge 0.00947 0.47726 0.00285 1.00000
  Ge5 Ge 0.76007 0.73993 0.73993 1.00000
  Sb1 Sb 0.96320 0.03680 0.03680 1.00000
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