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Sr7MgHg2

Alexandria ALEX

Alex-ID: agm046935976 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sr7MgHg2
Alex-ID
agm046935976
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
863.28
ų
Cell a
13.9924
Å
Cell b
13.9924
Å
Cell c
4.4093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7MgHg2
Sr
14.00 · 70.0%
Mg
2.00 · 10.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-32.3774
eV
Raw total energy
-32.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1855
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_15_spg127

Decomposition

Sr4Hg3 SrMg2 Sr

Computed at

2025-01-02 17:23:47

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: agm046935976).

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 agm046935976
data_agm046935976
_cell_length_a     13.99244
_cell_length_b     13.99244
_cell_length_c     4.40927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       863.28304
_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 0.94802 0.79553 0.50000 1.00000
  Sr2 Sr 0.05198 0.20447 0.50000 1.00000
  Sr3 Sr 0.20447 0.94802 0.50000 1.00000
  Sr4 Sr 0.55198 0.29553 0.50000 1.00000
  Sr5 Sr 0.79553 0.05198 0.50000 1.00000
  Sr6 Sr 0.44802 0.70447 0.50000 1.00000
  Sr7 Sr 0.29553 0.44802 0.50000 1.00000
  Sr8 Sr 0.70447 0.55198 0.50000 1.00000
  Sr9 Sr 0.00000 0.50000 0.50000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Sr11 Sr 0.81030 0.31030 0.00000 1.00000
  Sr12 Sr 0.18970 0.68970 0.00000 1.00000
  Sr13 Sr 0.68970 0.81030 0.00000 1.00000
  Sr14 Sr 0.31030 0.18970 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.36855 0.86855 0.00000 1.00000
  Hg2 Hg 0.63145 0.13145 0.00000 1.00000
  Hg3 Hg 0.13145 0.36855 0.00000 1.00000
  Hg4 Hg 0.86855 0.63145 0.00000 1.00000
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