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SrZnBi

Alexandria ALEX

Alex-ID: agm005663523 · Space group: C2/m (#12)

Basic Information

Formula
SrZnBi
Alex-ID
agm005663523
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.93
ų
Cell a
4.7198
Å
Cell b
5.6398
Å
Cell c
8.2616
Å
α angle
106.33
°
β angle
90.00
°
γ angle
114.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnBi
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
-0.4101
eV/atom
Corrected total energy
-16.1582
eV
Raw total energy
-16.1582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
2.4643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1837_spg12

Decomposition

Sr2Bi3 Sr2ZnBi2 SrZn13

Computed at

2023-06-18 15:01:21.325722

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: agm005663523).

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 agm005663523
data_agm005663523
_cell_length_a     4.71977
_cell_length_b     5.63981
_cell_length_c     8.26157
_cell_angle_alpha  106.32635
_cell_angle_beta   90.00000
_cell_angle_gamma  114.73571
_cell_volume       189.92665
_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 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.16270 0.32539 0.38765 1.00000
  Zn2 Zn 0.83730 0.67461 0.61235 1.00000
  Bi1 Bi 0.75454 0.50908 0.23903 1.00000
  Bi2 Bi 0.24546 0.49092 0.76097 1.00000
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