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Sr4In2Hg

Alexandria ALEX

Alex-ID: agm096689005 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sr4In2Hg
Alex-ID
agm096689005
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
293.87
ų
Cell a
5.5272
Å
Cell b
5.5016
Å
Cell c
9.6642
Å
α angle
90.00
°
β angle
89.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4In2Hg
Sr
4.00 · 57.1%
In
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
-0.1994
eV/atom
Corrected total energy
-14.0544
eV
Raw total energy
-14.0544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
6.7221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Sr28In11 Sr4Hg3 SrIn

Computed at

2025-04-11 12:49:21

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: agm096689005).

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 agm096689005
data_agm096689005
_cell_length_a     5.52724
_cell_length_b     5.50160
_cell_length_c     9.66419
_cell_angle_alpha  90.00000
_cell_angle_beta   89.86904
_cell_angle_gamma  90.00000
_cell_volume       293.87448
_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 0.75318 0.50000 0.67631 1.00000
  Sr2 Sr 0.74310 0.00000 0.16041 1.00000
  Sr3 Sr 0.25690 0.00000 0.83959 1.00000
  Sr4 Sr 0.24682 0.50000 0.32369 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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