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Sr8Bi2Sb3

Alexandria ALEX

Alex-ID: agm005643630 · Space group: Cmmm (#65)

Basic Information

Formula
Sr8Bi2Sb3
Alex-ID
agm005643630
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
528.86
ų
Cell a
5.6613
Å
Cell b
11.5182
Å
Cell c
9.9467
Å
α angle
125.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Bi2Sb3
Sr
8.00 · 61.5%
Bi
2.00 · 15.4%
Sb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.8732
eV/atom
Corrected total energy
-44.9964
eV
Raw total energy
-44.9964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Sr5Bi2Sb Sr3BiSb Sr5Sb3

Computed at

2023-06-16 10:39:03.916893

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: agm005643630).

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 agm005643630
data_agm005643630
_cell_length_a     5.66135
_cell_length_b     11.51820
_cell_length_c     9.94667
_cell_angle_alpha  125.37549
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00000
_cell_volume       528.85877
_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 0.62471 0.24970 1.00000
  Sr2 Sr 1.00000 0.37529 0.75030 1.00000
  Sr3 Sr 1.00000 0.11474 0.22935 1.00000
  Sr4 Sr 0.00000 0.88526 0.77065 1.00000
  Sr5 Sr 0.50000 0.64175 0.75937 1.00000
  Sr6 Sr 0.50000 0.11773 0.75948 1.00000
  Sr7 Sr 0.50000 0.88227 0.24052 1.00000
  Sr8 Sr 0.50000 0.35825 0.24063 1.00000
  Bi1 Bi 0.50000 0.26152 0.52313 1.00000
  Bi2 Bi 0.50000 0.73848 0.47687 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.27250 0.99984 1.00000
  Sb3 Sb 1.00000 0.72750 0.00016 1.00000
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