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Zr2BiB

Alexandria ALEX

Alex-ID: agm002797366 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Zr2BiB
Alex-ID
agm002797366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
166.73
ų
Cell a
7.1532
Å
Cell b
7.1532
Å
Cell c
6.0168
Å
α angle
53.53
°
β angle
53.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2BiB
B
2.00 · 25.0%
Bi
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5718
eV/atom
Formation energy
-0.0476
eV/atom
Corrected total energy
-55.6902
eV
Raw total energy
-55.6902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
3.0837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zr5Bi3B ZrB2

Computed at

2016-12-12 06:46:11

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: agm002797366).

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 agm002797366
data_agm002797366
_cell_length_a     7.15324
_cell_length_b     7.15324
_cell_length_c     6.01679
_cell_angle_alpha  53.52726
_cell_angle_beta   53.52726
_cell_angle_gamma  90.00000
_cell_volume       166.72978
_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
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.55184 0.12500 0.25000 1.00000
  Zr2 Zr 0.19816 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.44816 0.75000 1.00000
  Zr4 Zr 0.87500 0.80184 0.75000 1.00000
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