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Sr(HgBi)3

Alexandria ALEX

Alex-ID: agm005402706 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Sr(HgBi)3
Alex-ID
agm005402706
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
561.32
ų
Cell a
8.2490
Å
Cell b
8.2490
Å
Cell c
8.2490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(HgBi)3
Sr
2.00 · 14.3%
Bi
6.00 · 42.9%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3646
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-27.2705
eV
Raw total energy
-27.2705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Bi Hg SrBi2

Computed at

2022-10-06 16:37:47

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: agm005402706).

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 agm005402706
data_agm005402706
_cell_length_a     8.24903
_cell_length_b     8.24903
_cell_length_c     8.24903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.31744
_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 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.25000 0.50000 1.00000
  Bi2 Bi 0.00000 0.75000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.75000 1.00000
  Bi4 Bi 0.75000 0.50000 0.00000 1.00000
  Bi5 Bi 0.50000 0.00000 0.25000 1.00000
  Bi6 Bi 0.25000 0.50000 0.00000 1.00000
  Hg1 Hg 0.25000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.25000 1.00000
  Hg3 Hg 0.50000 0.75000 0.00000 1.00000
  Hg4 Hg 0.75000 0.00000 0.50000 1.00000
  Hg5 Hg 0.00000 0.50000 0.75000 1.00000
  Hg6 Hg 0.50000 0.25000 0.00000 1.00000
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