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Sr3MgHg7

Alexandria ALEX

Alex-ID: agm006004150 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sr3MgHg7
Alex-ID
agm006004150
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
664.68
ų
Cell a
4.1733
Å
Cell b
11.4036
Å
Cell c
14.2065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3MgHg7
Sr
6.00 · 27.3%
Mg
2.00 · 9.1%
Hg
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.3213
eV/atom
Corrected total energy
-25.4481
eV
Raw total energy
-25.4481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_170_spg63

Decomposition

SrHg2 MgHg

Computed at

2023-08-12 04:48:06.447569

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: agm006004150).

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 agm006004150
data_agm006004150
_cell_length_a     4.17333
_cell_length_b     11.40356
_cell_length_c     14.20653
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  100.54359
_cell_volume       664.68492
_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 0.09435 0.18870 0.45430 1.00000
  Sr2 Sr 0.90565 0.81130 0.54570 1.00000
  Sr3 Sr 0.24940 0.49880 0.75000 1.00000
  Sr4 Sr 0.75060 0.50120 0.25000 1.00000
  Sr5 Sr 0.09435 0.18870 0.04570 1.00000
  Sr6 Sr 0.90565 0.81130 0.95430 1.00000
  Mg1 Mg 0.94596 0.89192 0.25000 1.00000
  Mg2 Mg 0.05404 0.10808 0.75000 1.00000
  Hg1 Hg 0.40369 0.80737 0.75000 1.00000
  Hg2 Hg 0.59631 0.19263 0.25000 1.00000
  Hg3 Hg 0.48577 0.97154 0.38715 1.00000
  Hg4 Hg 0.51423 0.02846 0.61285 1.00000
  Hg5 Hg 0.51423 0.02846 0.88715 1.00000
  Hg6 Hg 0.48577 0.97154 0.11285 1.00000
  Hg7 Hg 0.35466 0.70932 0.35289 1.00000
  Hg8 Hg 0.64534 0.29068 0.64711 1.00000
  Hg9 Hg 0.29154 0.58309 0.53539 1.00000
  Hg10 Hg 0.70846 0.41691 0.46461 1.00000
  Hg11 Hg 0.70846 0.41691 0.03539 1.00000
  Hg12 Hg 0.29154 0.58309 0.96461 1.00000
  Hg13 Hg 0.35466 0.70932 0.14711 1.00000
  Hg14 Hg 0.64534 0.29068 0.85289 1.00000
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