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Na2Sr4Hg

Alexandria ALEX

Alex-ID: agm005996813 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Sr4Hg
Alex-ID
agm005996813
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
308.27
ų
Cell a
5.7202
Å
Cell b
5.7202
Å
Cell c
10.2530
Å
α angle
106.20
°
β angle
106.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr4Hg
Na
2.00 · 28.6%
Sr
4.00 · 57.1%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-10.3902
eV
Raw total energy
-10.3902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2887_spg139

Decomposition

Sr4Hg3 Na Sr

Computed at

2023-10-13 20:26:50

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: agm005996813).

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 agm005996813
data_agm005996813
_cell_length_a     5.72015
_cell_length_b     5.72015
_cell_length_c     10.25295
_cell_angle_alpha  106.19764
_cell_angle_beta   106.19763
_cell_angle_gamma  90.00000
_cell_volume       308.26962
_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 0.75012 0.75012 0.50025 1.00000
  Na2 Na 0.24988 0.24988 0.49975 1.00000
  Sr1 Sr 0.39719 0.89719 0.79439 1.00000
  Sr2 Sr 0.89719 0.39719 0.79439 1.00000
  Sr3 Sr 0.60281 0.10281 0.20561 1.00000
  Sr4 Sr 0.10281 0.60281 0.20561 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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