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Sr4ZnBi4

Alexandria ALEX

Alex-ID: agm006038581 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Sr4ZnBi4
Alex-ID
agm006038581
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
670.89
ų
Cell a
7.0163
Å
Cell b
9.7785
Å
Cell c
9.7785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ZnBi4
Sr
8.00 · 44.4%
Zn
2.00 · 11.1%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.6815
eV/atom
Corrected total energy
-59.3864
eV
Raw total energy
-59.3864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
16.1060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

Sr2Bi3 Sr11Bi10 Sr2ZnBi2

Computed at

2023-08-11 01:21:28.623232

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: agm006038581).

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 agm006038581
data_agm006038581
_cell_length_a     7.01631
_cell_length_b     9.77851
_cell_length_c     9.77851
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99999
_cell_volume       670.89354
_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 0.29377 0.26036 0.99968 1.00000
  Sr2 Sr 0.79377 0.50032 0.76036 1.00000
  Sr3 Sr 0.29377 0.73964 0.00032 1.00000
  Sr4 Sr 0.20623 0.23964 0.50032 1.00000
  Sr5 Sr 0.70623 0.99968 0.73964 1.00000
  Sr6 Sr 0.20623 0.76036 0.49968 1.00000
  Sr7 Sr 0.79377 0.49968 0.23964 1.00000
  Sr8 Sr 0.70623 0.00032 0.26036 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.71494 0.74100 0.49965 1.00000
  Bi2 Bi 0.71494 0.25900 0.50035 1.00000
  Bi3 Bi 0.21494 0.99965 0.75900 1.00000
  Bi4 Bi 0.78506 0.24100 0.99965 1.00000
  Bi5 Bi 0.78506 0.75900 0.00035 1.00000
  Bi6 Bi 0.28506 0.49965 0.25900 1.00000
  Bi7 Bi 0.28506 0.50035 0.74100 1.00000
  Bi8 Bi 0.21494 0.00035 0.24100 1.00000
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