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Zr10(AlBi)3

Alexandria ALEX

Alex-ID: agm005671516 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Zr10(AlBi)3
Alex-ID
agm005671516
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
360.31
ų
Cell a
5.7791
Å
Cell b
8.4849
Å
Cell c
8.4849
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr10(AlBi)3
Zr
10.00 · 62.5%
Al
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-114.5056
eV
Raw total energy
-114.5056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0692
eV
DOS at Fermi level
7.5801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Zr5(AlBi)2 Zr6AlBi2 Zr4Al3

Computed at

2023-06-19 14:19:20.433839

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: agm005671516).

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 agm005671516
data_agm005671516
_cell_length_a     5.77906
_cell_length_b     8.48488
_cell_length_c     8.48488
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.31252
_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 0.23891 0.66667 0.33333 1.00000
  Zr2 Zr 0.23891 0.33333 0.66667 1.00000
  Zr3 Zr 0.76109 0.33333 0.66667 1.00000
  Zr4 Zr 0.76109 0.66667 0.33333 1.00000
  Zr5 Zr 0.50000 0.00000 0.76042 1.00000
  Zr6 Zr 0.50000 0.76042 1.00000 1.00000
  Zr7 Zr 0.50000 0.23958 0.23958 1.00000
  Zr8 Zr 0.00000 1.00000 0.24990 1.00000
  Zr9 Zr 0.00000 0.24990 0.00000 1.00000
  Zr10 Zr 0.00000 0.75010 0.75010 1.00000
  Al1 Al 0.00000 0.00000 0.61271 1.00000
  Al2 Al 0.00000 0.61271 1.00000 1.00000
  Al3 Al 0.00000 0.38729 0.38729 1.00000
  Bi1 Bi 0.50000 0.00000 0.39972 1.00000
  Bi2 Bi 0.50000 0.39972 1.00000 1.00000
  Bi3 Bi 0.50000 0.60028 0.60028 1.00000
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