Navigation

HEAS Data Platform · Materials Science Database

Hf4GeBi

Alexandria ALEX

Alex-ID: agm003733448 · Space group: C2/c (#15)

Basic Information

Formula
Hf4GeBi
Alex-ID
agm003733448
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.57
ų
Cell a
6.6606
Å
Cell b
6.6257
Å
Cell c
7.5468
Å
α angle
113.18
°
β angle
113.34
°
γ angle
95.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4GeBi
Hf
8.00 · 66.7%
Ge
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2072
eV/atom
Formation energy
-0.2028
eV/atom
Corrected total energy
-99.0583
eV
Raw total energy
-99.0582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1202_spg15

Decomposition

Hf2Bi Hf2Ge

Computed at

2022-04-18 13:09:45.941326

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: agm003733448).

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 agm003733448
data_agm003733448
_cell_length_a     6.66058
_cell_length_b     6.62566
_cell_length_c     7.54678
_cell_angle_alpha  113.18388
_cell_angle_beta   113.34297
_cell_angle_gamma  95.89064
_cell_volume       267.57037
_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 0.24550 0.97549 0.63934 1.00000
  Hf2 Hf 0.97468 0.74150 0.11202 1.00000
  Hf3 Hf 0.10616 0.33615 0.36066 1.00000
  Hf4 Hf 0.36266 0.62948 0.88798 1.00000
  Hf5 Hf 0.75450 0.02451 0.36066 1.00000
  Hf6 Hf 0.89384 0.66385 0.63934 1.00000
  Hf7 Hf 0.02532 0.25850 0.88798 1.00000
  Hf8 Hf 0.63734 0.37052 0.11202 1.00000
  Ge1 Ge 0.71368 0.96368 0.92737 1.00000
  Ge2 Ge 0.28632 0.03632 0.07263 1.00000
  Bi1 Bi 0.42164 0.67164 0.34328 1.00000
  Bi2 Bi 0.57836 0.32836 0.65672 1.00000
Get direct link