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Sr(ZrBi)2

Alexandria ALEX

Alex-ID: agm002947892 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(ZrBi)2
Alex-ID
agm002947892
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.05
ų
Cell a
4.4864
Å
Cell b
4.4864
Å
Cell c
8.1018
Å
α angle
73.93
°
β angle
73.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ZrBi)2
Sr
1.00 · 20.0%
Bi
2.00 · 40.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.4121
eV/atom
Corrected total energy
-28.6084
eV
Raw total energy
-28.6084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
3.9271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Zr5Bi3 Sr16Bi11 ZrBi

Computed at

2017-06-25 01:32:10

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: agm002947892).

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 agm002947892
data_agm002947892
_cell_length_a     4.48638
_cell_length_b     4.48638
_cell_length_c     8.10183
_cell_angle_alpha  73.92626
_cell_angle_beta   73.92626
_cell_angle_gamma  90.00000
_cell_volume       150.04938
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.38737 0.38737 0.22527 1.00000
  Bi2 Bi 0.61263 0.61263 0.77473 1.00000
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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