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Sr3(HgSb)4

Alexandria ALEX

Alex-ID: agm005702574 · Space group: Immm (#71)

Basic Information

Formula
Sr3(HgSb)4
Alex-ID
agm005702574
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.75
ų
Cell a
4.8625
Å
Cell b
8.3577
Å
Cell c
9.6574
Å
α angle
115.64
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(HgSb)4
Sr
3.00 · 27.3%
Hg
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.4757
eV/atom
Corrected total energy
-28.2350
eV
Raw total energy
-28.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.6685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Sr11(HgSb2)6 Sr2Sb3 Hg

Computed at

2023-06-29 23:09:14.864394

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: agm005702574).

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 agm005702574
data_agm005702574
_cell_length_a     4.86248
_cell_length_b     8.35774
_cell_length_c     9.65739
_cell_angle_alpha  115.63978
_cell_angle_beta   104.58105
_cell_angle_gamma  90.00000
_cell_volume       339.74911
_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 0.13001 0.13001 0.26002 1.00000
  Sr2 Sr 0.86999 0.86999 0.73998 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.32729 0.11660 0.65458 1.00000
  Hg2 Hg 0.67271 0.46202 0.34542 1.00000
  Hg3 Hg 0.67271 0.88340 0.34542 1.00000
  Hg4 Hg 0.32729 0.53798 0.65458 1.00000
  Sb1 Sb 0.20934 0.70934 0.41868 1.00000
  Sb2 Sb 0.79066 0.29066 0.58132 1.00000
  Sb3 Sb 0.50000 0.81770 0.00000 1.00000
  Sb4 Sb 0.50000 0.18230 1.00000 1.00000
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