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Sr3Sn3Hg8

Alexandria ALEX

Alex-ID: agm005681013 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Sn3Hg8
Alex-ID
agm005681013
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.30
ų
Cell a
5.1561
Å
Cell b
9.4630
Å
Cell c
9.4414
Å
α angle
65.08
°
β angle
74.15
°
γ angle
74.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn3Hg8
Sr
3.00 · 21.4%
Sn
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-24.3143
eV
Raw total energy
-24.3143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1366
eV
DOS at Fermi level
5.2903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

SrSnHg Hg

Computed at

2023-06-29 11:40:24.196380

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: agm005681013).

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 agm005681013
data_agm005681013
_cell_length_a     5.15612
_cell_length_b     9.46300
_cell_length_c     9.44144
_cell_angle_alpha  65.07814
_cell_angle_beta   74.15368
_cell_angle_gamma  74.19073
_cell_volume       395.30499
_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 0.29560 0.70797 0.70083 1.00000
  Sr2 Sr 0.70440 0.29203 0.29917 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.64382 0.71722 0.99514 1.00000
  Sn3 Sn 0.35618 0.28278 0.00486 1.00000
  Hg1 Hg 0.14427 0.13436 0.57709 1.00000
  Hg2 Hg 0.85573 0.86564 0.42291 1.00000
  Hg3 Hg 0.84342 0.44637 0.86678 1.00000
  Hg4 Hg 0.15658 0.55363 0.13322 1.00000
  Hg5 Hg 0.49323 0.68133 0.33221 1.00000
  Hg6 Hg 0.50677 0.31867 0.66779 1.00000
  Hg7 Hg 0.34003 0.02158 0.29836 1.00000
  Hg8 Hg 0.65997 0.97842 0.70164 1.00000
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