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Zr3Bi

Alexandria ALEX

Alex-ID: agm003296252 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr3Bi
Alex-ID
agm003296252
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
192.87
ų
Cell a
3.9708
Å
Cell b
6.7090
Å
Cell c
7.7526
Å
α angle
110.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Bi
Zr
6.00 · 75.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-60.7726
eV
Raw total energy
-60.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
7.3885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_83_spg11

Decomposition

Zr3Bi

Computed at

2022-01-17 10:41:29.328719

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: agm003296252).

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 agm003296252
data_agm003296252
_cell_length_a     3.97080
_cell_length_b     6.70897
_cell_length_c     7.75262
_cell_angle_alpha  110.95309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.87256
_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 0.29971 0.38298 1.00000
  Zr2 Zr 0.75000 0.05871 0.87446 1.00000
  Zr3 Zr 0.75000 0.59421 0.88507 1.00000
  Zr4 Zr 0.25000 0.70029 0.61702 1.00000
  Zr5 Zr 0.25000 0.94129 0.12554 1.00000
  Zr6 Zr 0.25000 0.40579 0.11493 1.00000
  Bi1 Bi 0.25000 0.24103 0.66196 1.00000
  Bi2 Bi 0.75000 0.75897 0.33804 1.00000
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