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SrNiBi2

Alexandria ALEX

Alex-ID: agm002227481 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SrNiBi2
Alex-ID
agm002227481
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
224.54
ų
Cell a
4.6360
Å
Cell b
4.6360
Å
Cell c
10.4473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNiBi2
Sr
2.00 · 25.0%
Bi
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.3834
eV/atom
Corrected total energy
-33.5382
eV
Raw total energy
-33.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.8771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_166_spg129

Decomposition

Sr2Bi3 NiBi2 Ni

Computed at

2018-07-04 05:52:44

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: agm002227481).

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 agm002227481
data_agm002227481
_cell_length_a     4.63599
_cell_length_b     4.63599
_cell_length_c     10.44725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.53689
_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
  Sr1 Sr 0.75000 0.75000 0.24058 1.00000
  Sr2 Sr 0.25000 0.25000 0.75942 1.00000
  Bi1 Bi 0.25000 0.25000 0.12429 1.00000
  Bi2 Bi 0.75000 0.75000 0.87571 1.00000
  Bi3 Bi 0.75000 0.25000 0.50000 1.00000
  Bi4 Bi 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.25000 0.75000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.00000 1.00000
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