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Zr3BiB3

Alexandria ALEX

Alex-ID: agm005910751 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Zr3BiB3
Alex-ID
agm005910751
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
220.04
ų
Cell a
3.6496
Å
Cell b
8.3438
Å
Cell c
8.3438
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3BiB3
Zr
6.00 · 42.9%
Bi
2.00 · 14.3%
B
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3274
eV/atom
Formation energy
-0.4515
eV/atom
Corrected total energy
-105.4362
eV
Raw total energy
-105.4361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_29_spg176

Decomposition

Zr5Bi3B ZrB2

Computed at

2023-08-04 16:39:01.782934

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: agm005910751).

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 agm005910751
data_agm005910751
_cell_length_a     3.64962
_cell_length_b     8.34377
_cell_length_c     8.34376
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.04015
_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 0.75000 0.36060 0.29732 1.00000
  Zr2 Zr 0.75000 0.93672 0.63940 1.00000
  Zr3 Zr 0.75000 0.70268 0.06328 1.00000
  Zr4 Zr 0.25000 0.63940 0.70268 1.00000
  Zr5 Zr 0.25000 0.06328 0.36060 1.00000
  Zr6 Zr 0.25000 0.29732 0.93672 1.00000
  Bi1 Bi 0.75000 0.33333 0.66667 1.00000
  Bi2 Bi 0.25000 0.66667 0.33333 1.00000
  B1 B 0.75000 0.02284 0.13535 1.00000
  B2 B 0.75000 0.11250 0.97716 1.00000
  B3 B 0.75000 0.86465 0.88750 1.00000
  B4 B 0.25000 0.97716 0.86465 1.00000
  B5 B 0.25000 0.88750 0.02284 1.00000
  B6 B 0.25000 0.13535 0.11250 1.00000
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