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Zr5CuBi3

Alexandria ALEX

Alex-ID: agm003223095 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Zr5CuBi3
Alex-ID
agm003223095
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
400.69
ų
Cell a
8.8220
Å
Cell b
8.8220
Å
Cell c
5.9449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5CuBi3
Zr
10.00 · 55.6%
Cu
2.00 · 11.1%
Bi
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3897
eV/atom
Corrected total energy
-124.1013
eV
Raw total energy
-124.1013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4710
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Zr5CuBi3

Computed at

2021-12-07 06:18:43.660439

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: agm003223095).

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 agm003223095
data_agm003223095
_cell_length_a     8.82201
_cell_length_b     8.82201
_cell_length_c     5.94493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       400.69316
_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 0.73967 1.00000 0.25000 1.00000
  Zr2 Zr 1.00000 0.73967 0.25000 1.00000
  Zr3 Zr 0.26033 0.26033 0.25000 1.00000
  Zr4 Zr 0.26033 0.00000 0.75000 1.00000
  Zr5 Zr 0.00000 0.26033 0.75000 1.00000
  Zr6 Zr 0.73967 0.73967 0.75000 1.00000
  Zr7 Zr 0.33333 0.66667 0.50000 1.00000
  Zr8 Zr 0.66667 0.33333 0.50000 1.00000
  Zr9 Zr 0.66667 0.33333 0.00000 1.00000
  Zr10 Zr 0.33333 0.66667 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.38581 1.00000 0.25000 1.00000
  Bi2 Bi 1.00000 0.38581 0.25000 1.00000
  Bi3 Bi 0.61419 0.61419 0.25000 1.00000
  Bi4 Bi 0.61419 0.00000 0.75000 1.00000
  Bi5 Bi 0.00000 0.61419 0.75000 1.00000
  Bi6 Bi 0.38581 0.38581 0.75000 1.00000
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