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Sr6ZnHg5

Alexandria ALEX

Alex-ID: agm006103802 · Space group: Immm (#71)

Basic Information

Formula
Sr6ZnHg5
Alex-ID
agm006103802
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
381.83
ų
Cell a
5.6824
Å
Cell b
7.8702
Å
Cell c
9.8241
Å
α angle
113.61
°
β angle
106.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6ZnHg5
Sr
6.00 · 50.0%
Zn
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.4450
eV/atom
Corrected total energy
-18.5594
eV
Raw total energy
-18.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
7.6097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sr4Hg3 SrZn5 SrHg

Computed at

2023-09-13 05:26:56.420709

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: agm006103802).

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 agm006103802
data_agm006103802
_cell_length_a     5.68236
_cell_length_b     7.87018
_cell_length_c     9.82411
_cell_angle_alpha  113.61191
_cell_angle_beta   106.87404
_cell_angle_gamma  90.00244
_cell_volume       381.82755
_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 0.83409 0.58520 0.66831 1.00000
  Sr2 Sr 0.83413 0.08311 0.66832 1.00000
  Sr3 Sr 0.49998 0.75199 0.99999 1.00000
  Sr4 Sr 0.50002 0.24801 0.00001 1.00000
  Sr5 Sr 0.16587 0.91689 0.33168 1.00000
  Sr6 Sr 0.16591 0.41480 0.33169 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66591 0.16585 0.33171 1.00000
  Hg2 Hg 0.33333 0.33344 0.66690 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66667 0.66656 0.33310 1.00000
  Hg5 Hg 0.33409 0.83415 0.66829 1.00000
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