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Na2Sr8Hg3

Alexandria ALEX

Alex-ID: agm005643455 · Space group: Cmmm (#65)

Basic Information

Formula
Na2Sr8Hg3
Alex-ID
agm005643455
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
574.56
ų
Cell a
5.7385
Å
Cell b
11.5061
Å
Cell c
10.4397
Å
α angle
123.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr8Hg3
Na
2.00 · 15.4%
Sr
8.00 · 61.5%
Hg
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.1349
eV/atom
Corrected total energy
-18.9901
eV
Raw total energy
-18.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.3016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Sr4Hg3 Na Sr

Computed at

2023-06-16 01:33:07.677366

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: agm005643455).

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 agm005643455
data_agm005643455
_cell_length_a     5.73846
_cell_length_b     11.50608
_cell_length_c     10.43970
_cell_angle_alpha  123.53663
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.55679
_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 0.50000 0.24817 0.49596 1.00000
  Na2 Na 0.50000 0.75183 0.50404 1.00000
  Sr1 Sr 0.00000 0.61244 0.22442 1.00000
  Sr2 Sr 1.00000 0.38756 0.77558 1.00000
  Sr3 Sr 1.00000 0.10947 0.21842 1.00000
  Sr4 Sr 0.00000 0.89053 0.78158 1.00000
  Sr5 Sr 0.50000 0.64122 0.77865 1.00000
  Sr6 Sr 0.50000 0.13724 0.77870 1.00000
  Sr7 Sr 0.50000 0.86276 0.22130 1.00000
  Sr8 Sr 0.50000 0.35878 0.22135 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.25743 0.00020 1.00000
  Hg3 Hg 0.00000 0.74257 0.99980 1.00000
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