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Hf2(ZrBi)5

Alexandria ALEX

Alex-ID: agm003374828 · Space group: C2/m (#12)

Basic Information

Formula
Hf2(ZrBi)5
Alex-ID
agm003374828
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.75
ų
Cell a
3.9810
Å
Cell b
7.6396
Å
Cell c
11.0471
Å
α angle
113.77
°
β angle
90.00
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(ZrBi)5
Hf
2.00 · 16.7%
Zr
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-84.9757
eV
Raw total energy
-84.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_49_spg12

Decomposition

Hf2ZrBi ZrBi

Computed at

2022-02-08 22:31:36.228347

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: agm003374828).

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 agm003374828
data_agm003374828
_cell_length_a     3.98098
_cell_length_b     7.63956
_cell_length_c     11.04711
_cell_angle_alpha  113.77036
_cell_angle_beta   90.00000
_cell_angle_gamma  105.10271
_cell_volume       294.74882
_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 0.07195 0.14390 0.75333 1.00000
  Hf2 Hf 0.92805 0.85610 0.24667 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.66256 0.32512 0.99639 1.00000
  Zr3 Zr 0.59927 0.19854 0.25297 1.00000
  Zr4 Zr 0.40073 0.80146 0.74703 1.00000
  Zr5 Zr 0.33744 0.67488 0.00361 1.00000
  Bi1 Bi 0.14454 0.28907 0.47999 1.00000
  Bi2 Bi 0.73756 0.47511 0.77005 1.00000
  Bi3 Bi 0.26244 0.52489 0.22995 1.00000
  Bi4 Bi 0.85546 0.71093 0.52001 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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