Navigation

HEAS Data Platform · Materials Science Database

Zr5Bi2N

Alexandria ALEX

Alex-ID: agm003472292 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Zr5Bi2N
Alex-ID
agm003472292
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
182.29
ų
Cell a
6.3019
Å
Cell b
6.3019
Å
Cell c
6.3971
Å
α angle
119.51
°
β angle
119.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Bi2N
Zr
5.00 · 62.5%
Bi
2.00 · 25.0%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2815
eV/atom
Formation energy
-0.4409
eV/atom
Corrected total energy
-61.9826
eV
Raw total energy
-61.9826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0117
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

Zr5Bi3 Zr6N5 Zr2N

Computed at

2022-05-02 20:28:44.035142

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: agm003472292).

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 agm003472292
data_agm003472292
_cell_length_a     6.30193
_cell_length_b     6.30191
_cell_length_c     6.39706
_cell_angle_alpha  119.50760
_cell_angle_beta   119.50728
_cell_angle_gamma  89.99879
_cell_volume       182.28723
_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 0.75379 0.24762 0.00140 1.00000
  Zr2 Zr 0.24760 0.24759 0.00138 1.00000
  Zr3 Zr 0.75379 0.75379 0.00141 1.00000
  Zr4 Zr 0.24761 0.75379 0.00139 1.00000
  Zr5 Zr 0.75082 0.75082 0.50165 1.00000
  Bi1 Bi 0.25491 0.75490 0.50980 1.00000
  Bi2 Bi 0.75490 0.25491 0.50980 1.00000
  N1 N 0.01358 0.01358 0.02717 1.00000
Get direct link