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SrMg5Hg6

Alexandria ALEX

Alex-ID: agm006113702 · Space group: Cmmm (#65)

Basic Information

Formula
SrMg5Hg6
Alex-ID
agm006113702
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
280.37
ų
Cell a
5.0053
Å
Cell b
7.7775
Å
Cell c
7.6067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg5Hg6
Sr
1.00 · 8.3%
Mg
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.2327
eV/atom
Corrected total energy
-14.6203
eV
Raw total energy
-14.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.2862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Sr(Mg3Hg2)2 SrHg2 MgHg

Computed at

2023-08-31 16:03:43.037901

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: agm006113702).

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 agm006113702
data_agm006113702
_cell_length_a     5.00535
_cell_length_b     7.77754
_cell_length_c     7.60670
_cell_angle_alpha  89.99990
_cell_angle_beta   89.99968
_cell_angle_gamma  71.22926
_cell_volume       280.37374
_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
  Mg1 Mg 0.66426 0.67147 0.50000 1.00000
  Mg2 Mg 0.32554 0.34892 1.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.67446 0.65108 0.00000 1.00000
  Mg5 Mg 0.33574 0.32853 0.50000 1.00000
  Hg1 Hg 0.82689 0.34633 0.26525 1.00000
  Hg2 Hg 0.82678 0.34633 0.73475 1.00000
  Hg3 Hg 0.49997 1.00000 0.72889 1.00000
  Hg4 Hg 0.50003 0.00000 0.27111 1.00000
  Hg5 Hg 0.17322 0.65367 0.26525 1.00000
  Hg6 Hg 0.17311 0.65367 0.73475 1.00000
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