SnHg6(Sb2Br3)2

Alexandria ALEX

Alex-ID: agm021300611 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula

SnHg6(Sb2Br3)2

Alex-ID

agm021300611

Elements

Sites

Space group

Pa-3 (#205)

Crystal system

cubic

Volume

2,388.60

Å³

Cell a

13.3674

Cell b

13.3674

Cell c

13.3674

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SnHg6(Sb2Br3)2

4.00 · 5.9%

24.00 · 35.3%

16.00 · 23.5%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3284

eV/atom

Corrected total energy

-153.1101

Raw total energy

-153.1101

Electronic Structure

Indirect band gap

1.1441

Direct band gap

1.1695

DOS at Fermi level

-0.0695

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6D6_2_spg198

Decomposition

SnHg6(Sb2Br3)2

Computed at

2024-12-15 02:24:42.421188

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: agm021300611).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021300611
data_agm021300611
_cell_length_a     13.36742
_cell_length_b     13.36742
_cell_length_c     13.36742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2388.59502
_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
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Sn4 Sn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.46979 0.30177 0.77435 1.00000
  Hg2 Hg 0.22565 0.96979 0.19823 1.00000
  Hg3 Hg 0.69823 0.22565 0.53021 1.00000
  Hg4 Hg 0.80177 0.72565 0.53021 1.00000
  Hg5 Hg 0.03021 0.80177 0.77435 1.00000
  Hg6 Hg 0.53021 0.80177 0.72565 1.00000
  Hg7 Hg 0.80177 0.77435 0.03021 1.00000
  Hg8 Hg 0.69823 0.27435 0.03021 1.00000
  Hg9 Hg 0.22565 0.53021 0.69823 1.00000
  Hg10 Hg 0.96979 0.30177 0.72565 1.00000
  Hg11 Hg 0.27435 0.46979 0.19823 1.00000
  Hg12 Hg 0.46979 0.19823 0.27435 1.00000
  Hg13 Hg 0.77435 0.03021 0.80177 1.00000
  Hg14 Hg 0.30177 0.77435 0.46979 1.00000
  Hg15 Hg 0.72565 0.96979 0.30177 1.00000
  Hg16 Hg 0.19823 0.27435 0.46979 1.00000
  Hg17 Hg 0.72565 0.53021 0.80177 1.00000
  Hg18 Hg 0.19823 0.22565 0.96979 1.00000
  Hg19 Hg 0.30177 0.72565 0.96979 1.00000
  Hg20 Hg 0.03021 0.69823 0.27435 1.00000
  Hg21 Hg 0.77435 0.46979 0.30177 1.00000
  Hg22 Hg 0.96979 0.19823 0.22565 1.00000
  Hg23 Hg 0.53021 0.69823 0.22565 1.00000
  Hg24 Hg 0.27435 0.03021 0.69823 1.00000
  Sb1 Sb 0.33900 0.83900 0.66100 1.00000
  Sb2 Sb 0.33900 0.66100 0.16100 1.00000
  Sb3 Sb 0.66100 0.33900 0.83900 1.00000
  Sb4 Sb 0.28276 0.21724 0.78276 1.00000
  Sb5 Sb 0.78276 0.21724 0.71724 1.00000
  Sb6 Sb 0.83900 0.66100 0.33900 1.00000
  Sb7 Sb 0.21724 0.71724 0.78276 1.00000
  Sb8 Sb 0.21724 0.78276 0.28276 1.00000
  Sb9 Sb 0.16100 0.33900 0.66100 1.00000
  Sb10 Sb 0.66100 0.16100 0.33900 1.00000
  Sb11 Sb 0.83900 0.83900 0.83900 1.00000
  Sb12 Sb 0.71724 0.78276 0.21724 1.00000
  Sb13 Sb 0.28276 0.28276 0.28276 1.00000
  Sb14 Sb 0.71724 0.71724 0.71724 1.00000
  Sb15 Sb 0.78276 0.28276 0.21724 1.00000
  Sb16 Sb 0.16100 0.16100 0.16100 1.00000
  Br1 Br 0.22013 0.45288 0.96840 1.00000
  Br2 Br 0.27987 0.54712 0.46840 1.00000
  Br3 Br 0.96840 0.22013 0.45288 1.00000
  Br4 Br 0.46840 0.27987 0.54712 1.00000
  Br5 Br 0.22013 0.04712 0.46840 1.00000
  Br6 Br 0.77987 0.95288 0.53160 1.00000
  Br7 Br 0.53160 0.72013 0.45288 1.00000
  Br8 Br 0.96840 0.27987 0.95288 1.00000
  Br9 Br 0.03160 0.77987 0.54712 1.00000
  Br10 Br 0.45288 0.96840 0.22013 1.00000
  Br11 Br 0.53160 0.77987 0.95288 1.00000
  Br12 Br 0.54712 0.03160 0.77987 1.00000
  Br13 Br 0.04712 0.03160 0.72013 1.00000
  Br14 Br 0.95288 0.53160 0.77987 1.00000
  Br15 Br 0.45288 0.53160 0.72013 1.00000
  Br16 Br 0.46840 0.22013 0.04712 1.00000
  Br17 Br 0.04712 0.46840 0.22013 1.00000
  Br18 Br 0.77987 0.54712 0.03160 1.00000
  Br19 Br 0.03160 0.72013 0.04712 1.00000
  Br20 Br 0.72013 0.04712 0.03160 1.00000
  Br21 Br 0.54712 0.46840 0.27987 1.00000
  Br22 Br 0.95288 0.96840 0.27987 1.00000
  Br23 Br 0.27987 0.95288 0.96840 1.00000
  Br24 Br 0.72013 0.45288 0.53160 1.00000

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