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Zr3BiO

Alexandria ALEX

Alex-ID: agm003716629 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr3BiO
Alex-ID
agm003716629
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.98
ų
Cell a
3.5480
Å
Cell b
9.2341
Å
Cell c
7.1640
Å
α angle
104.63
°
β angle
119.76
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3BiO
Zr
6.00 · 60.0%
Bi
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-1.2268
eV/atom
Corrected total energy
-81.2356
eV
Raw total energy
-79.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
6.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5093_spg11

Decomposition

Zr5O2 Zr5Bi3 ZrO2

Computed at

2022-04-16 12:18:05.283333

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: agm003716629).

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 agm003716629
data_agm003716629
_cell_length_a     3.54802
_cell_length_b     9.23406
_cell_length_c     7.16398
_cell_angle_alpha  104.63070
_cell_angle_beta   119.75552
_cell_angle_gamma  89.94635
_cell_volume       194.98220
_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 0.32631 0.36641 0.57738 1.00000
  Zr2 Zr 0.81656 0.37057 0.06644 1.00000
  Zr3 Zr 0.95252 0.10557 0.70258 1.00000
  Zr4 Zr 0.67369 0.63359 0.42262 1.00000
  Zr5 Zr 0.04748 0.89443 0.29742 1.00000
  Zr6 Zr 0.18344 0.62943 0.93356 1.00000
  Bi1 Bi 0.52637 0.85159 0.77598 1.00000
  Bi2 Bi 0.47363 0.14841 0.22402 1.00000
  O1 O 0.07518 0.36768 0.82546 1.00000
  O2 O 0.92482 0.63232 0.17454 1.00000
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