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Sr(Hg2Bi)2

Alexandria ALEX

Alex-ID: agm006019366 · Space group: C2/m (#12)

Basic Information

Formula
Sr(Hg2Bi)2
Alex-ID
agm006019366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.36
ų
Cell a
5.3952
Å
Cell b
5.3779
Å
Cell c
10.3323
Å
α angle
62.86
°
β angle
89.42
°
γ angle
123.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Hg2Bi)2
Sr
1.00 · 14.3%
Hg
4.00 · 57.1%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.2195
eV/atom
Corrected total energy
-12.4318
eV
Raw total energy
-12.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1378
eV
DOS at Fermi level
1.5799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2680_spg12

Decomposition

Hg SrBi2

Computed at

2023-10-19 20:58:50

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: agm006019366).

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 agm006019366
data_agm006019366
_cell_length_a     5.39518
_cell_length_b     5.37789
_cell_length_c     10.33233
_cell_angle_alpha  62.85782
_cell_angle_beta   89.42373
_cell_angle_gamma  123.43923
_cell_volume       208.36226
_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 1.00000 0.50000 1.00000
  Hg1 Hg 0.82001 0.64439 0.26819 1.00000
  Hg2 Hg 0.17999 0.35561 0.73181 1.00000
  Hg3 Hg 0.53948 0.08978 0.68528 1.00000
  Hg4 Hg 0.46052 0.91022 0.31472 1.00000
  Bi1 Bi 0.71216 0.42455 0.93104 1.00000
  Bi2 Bi 0.28784 0.57545 0.06896 1.00000
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