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Zr5(InBi)2

Alexandria ALEX

Alex-ID: agm009164331 · Space group: Cmce (#64)

Basic Information

Formula
Zr5(InBi)2
Alex-ID
agm009164331
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
438.83
ų
Cell a
8.3286
Å
Cell b
8.3286
Å
Cell c
7.6774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(InBi)2
Zr
10.00 · 55.6%
In
4.00 · 22.2%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-117.5763
eV
Raw total energy
-117.5763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
18.0895
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Zr10(InBi)3 ZrIn ZrBi

Computed at

2024-05-17 09:18:24.910417

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: agm009164331).

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 agm009164331
data_agm009164331
_cell_length_a     8.32857
_cell_length_b     8.32857
_cell_length_c     7.67742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.51087
_cell_volume       438.82704
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.29784 0.03434 0.16992 1.00000
  Zr4 Zr 0.96566 0.70216 0.83008 1.00000
  Zr5 Zr 0.46566 0.20216 0.66992 1.00000
  Zr6 Zr 0.79784 0.53434 0.33008 1.00000
  Zr7 Zr 0.70216 0.96566 0.83008 1.00000
  Zr8 Zr 0.03434 0.29784 0.16992 1.00000
  Zr9 Zr 0.53434 0.79784 0.33008 1.00000
  Zr10 Zr 0.20216 0.46566 0.66992 1.00000
  In1 In 0.36688 0.36688 0.36878 1.00000
  In2 In 0.63312 0.63312 0.63122 1.00000
  In3 In 0.13312 0.13312 0.86878 1.00000
  In4 In 0.86688 0.86688 0.13122 1.00000
  Bi1 Bi 0.70619 0.29381 0.00000 1.00000
  Bi2 Bi 0.20619 0.79381 0.50000 1.00000
  Bi3 Bi 0.29381 0.70619 0.00000 1.00000
  Bi4 Bi 0.79381 0.20619 0.50000 1.00000
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