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SrInHg

Alexandria ALEX

Alex-ID: agm070155646 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
SrInHg
Alex-ID
agm070155646
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
177.41
ų
Cell a
6.4506
Å
Cell b
6.4506
Å
Cell c
6.4506
Å
α angle
133.80
°
β angle
103.51
°
γ angle
94.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrInHg
Sr
2.00 · 33.3%
In
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4593
eV/atom
Corrected total energy
-12.3960
eV
Raw total energy
-12.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
2.1623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12837_spg1

Decomposition

SrInHg

Computed at

2024-08-04 21:35:04.334231

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: agm070155646).

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 agm070155646
data_agm070155646
_cell_length_a     6.45056
_cell_length_b     6.45056
_cell_length_c     6.45056
_cell_angle_alpha  133.79559
_cell_angle_beta   103.51335
_cell_angle_gamma  94.25758
_cell_volume       177.40980
_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 0.38979 0.38979 0.00000 1.00000
  Sr2 Sr 0.82139 0.32139 0.50000 1.00000
  In1 In 0.38394 0.68707 0.69687 1.00000
  In2 In 0.99020 0.68707 0.30313 1.00000
  Hg1 Hg 0.79702 0.01760 0.77943 1.00000
  Hg2 Hg 0.23817 0.01760 0.22057 1.00000
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