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Sr2MgHg3

Alexandria ALEX

Alex-ID: agm003433859 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2MgHg3
Alex-ID
agm003433859
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
357.90
ų
Cell a
6.4581
Å
Cell b
6.4581
Å
Cell c
9.6836
Å
α angle
104.92
°
β angle
104.92
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgHg3
Sr
4.00 · 33.3%
Mg
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.3838
eV/atom
Corrected total energy
-16.7188
eV
Raw total energy
-16.7188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
7.8170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Sr(MgHg)2 SrHg2 SrHg

Computed at

2022-02-13 14:07:06.747591

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: agm003433859).

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 agm003433859
data_agm003433859
_cell_length_a     6.45810
_cell_length_b     6.45810
_cell_length_c     9.68355
_cell_angle_alpha  104.92031
_cell_angle_beta   104.92031
_cell_angle_gamma  103.17116
_cell_volume       357.89572
_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 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.75745 0.75745 0.00000 1.00000
  Sr3 Sr 0.75000 0.25000 0.50000 1.00000
  Sr4 Sr 0.24255 0.24255 1.00000 1.00000
  Mg1 Mg 0.66665 0.66665 0.33331 1.00000
  Mg2 Mg 0.33335 0.33335 0.66669 1.00000
  Hg1 Hg 0.34244 0.82810 0.17054 1.00000
  Hg2 Hg 0.17190 0.65756 0.82946 1.00000
  Hg3 Hg 0.65756 0.17190 0.82946 1.00000
  Hg4 Hg 0.82810 0.34244 0.17054 1.00000
  Hg5 Hg 0.17082 0.17082 0.34165 1.00000
  Hg6 Hg 0.82918 0.82918 0.65835 1.00000
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