Navigation

HEAS Data Platform · Materials Science Database

ZrGeBi

Alexandria ALEX

Alex-ID: agm005678902 · Space group: R-3m (#166)

Basic Information

Formula
ZrGeBi
Alex-ID
agm005678902
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.59
ų
Cell a
4.5384
Å
Cell b
4.5384
Å
Cell c
9.0003
Å
α angle
75.40
°
β angle
75.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGeBi
Zr
2.00 · 33.3%
Ge
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4338
eV/atom
Formation energy
-0.1055
eV/atom
Corrected total energy
-34.7258
eV
Raw total energy
-34.7258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_386_spg166

Decomposition

ZrGe Bi

Computed at

2023-06-17 12:54:17.107774

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: agm005678902).

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 agm005678902
data_agm005678902
_cell_length_a     4.53836
_cell_length_b     4.53837
_cell_length_c     9.00033
_cell_angle_alpha  75.39607
_cell_angle_beta   75.39615
_cell_angle_gamma  60.00142
_cell_volume       153.58931
_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
  Zr1 Zr 0.55981 0.55981 0.32058 1.00000
  Zr2 Zr 0.44019 0.44019 0.67942 1.00000
  Ge1 Ge 0.16402 0.16402 0.50795 1.00000
  Ge2 Ge 0.83598 0.83598 0.49205 1.00000
  Bi1 Bi 0.28716 0.28716 0.13852 1.00000
  Bi2 Bi 0.71284 0.71284 0.86148 1.00000
Get direct link