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Na(SrHg)2

Alexandria ALEX

Alex-ID: agm033254693 · Space group: Immm (#71)

Basic Information

Formula
Na(SrHg)2
Alex-ID
agm033254693
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.49
ų
Cell a
6.5129
Å
Cell b
6.5129
Å
Cell c
6.5129
Å
α angle
136.47
°
β angle
112.43
°
γ angle
83.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SrHg)2
Na
1.00 · 20.0%
Sr
2.00 · 40.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-7.1979
eV
Raw total energy
-7.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Sr4Hg3 Na8Hg3 SrHg

Computed at

2025-04-16 16:30:00

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: agm033254693).

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 agm033254693
data_agm033254693
_cell_length_a     6.51286
_cell_length_b     6.51286
_cell_length_c     6.51286
_cell_angle_alpha  136.46678
_cell_angle_beta   112.43030
_cell_angle_gamma  83.88442
_cell_volume       169.49126
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.29262 0.79262 0.50000 1.00000
  Sr2 Sr 0.70738 0.20738 0.50000 1.00000
  Hg1 Hg 0.28221 0.50000 0.78221 1.00000
  Hg2 Hg 0.71779 0.50000 0.21779 1.00000
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