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Sr3In2Hg9

Alexandria ALEX

Alex-ID: agm005606629 · Space group: Immm (#71)

Basic Information

Formula
Sr3In2Hg9
Alex-ID
agm005606629
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.15
ų
Cell a
5.2466
Å
Cell b
9.9309
Å
Cell c
9.3754
Å
α angle
121.98
°
β angle
106.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In2Hg9
Sr
3.00 · 21.4%
In
2.00 · 14.3%
Hg
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.2888
eV/atom
Corrected total energy
-17.8990
eV
Raw total energy
-17.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
6.9671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

SrHg3 In

Computed at

2023-06-15 02:09:21.754655

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: agm005606629).

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 agm005606629
data_agm005606629
_cell_length_a     5.24656
_cell_length_b     9.93086
_cell_length_c     9.37536
_cell_angle_alpha  121.98016
_cell_angle_beta   106.24852
_cell_angle_gamma  90.00000
_cell_volume       391.15477
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.28454 0.28454 0.56909 1.00000
  Sr3 Sr 0.71546 0.71546 0.43091 1.00000
  In1 In 0.50000 0.33218 0.00000 1.00000
  In2 In 0.50000 0.66782 1.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.34732 0.99090 0.69464 1.00000
  Hg3 Hg 0.65268 0.00910 0.30536 1.00000
  Hg4 Hg 0.34732 0.70375 0.69464 1.00000
  Hg5 Hg 0.65268 0.29625 0.30536 1.00000
  Hg6 Hg 0.14591 0.85732 0.29183 1.00000
  Hg7 Hg 0.85409 0.14268 0.70817 1.00000
  Hg8 Hg 0.14591 0.43450 0.29183 1.00000
  Hg9 Hg 0.85409 0.56550 0.70817 1.00000
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