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Na3(SrHg3)2

Alexandria ALEX

Alex-ID: agm005609081 · Space group: Cmmm (#65)

Basic Information

Formula
Na3(SrHg3)2
Alex-ID
agm005609081
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
340.91
ų
Cell a
4.2931
Å
Cell b
9.1720
Å
Cell c
9.1720
Å
α angle
70.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(SrHg3)2
Na
3.00 · 27.3%
Sr
2.00 · 18.2%
Hg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.2613
eV/atom
Corrected total energy
-12.3758
eV
Raw total energy
-12.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_207_spg65

Decomposition

SrHg2 SrHg NaHg

Computed at

2023-06-12 17:20:54.993182

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: agm005609081).

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 agm005609081
data_agm005609081
_cell_length_a     4.29314
_cell_length_b     9.17204
_cell_length_c     9.17204
_cell_angle_alpha  70.71862
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.90732
_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 0.22730 0.22730 1.00000
  Na2 Na 0.00000 0.77270 0.77270 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.30602 0.69398 1.00000
  Sr2 Sr 0.00000 0.69398 0.30602 1.00000
  Hg1 Hg 0.50000 0.38593 0.38593 1.00000
  Hg2 Hg 0.50000 0.61407 0.61407 1.00000
  Hg3 Hg 0.50000 0.94618 0.36636 1.00000
  Hg4 Hg 0.50000 0.05382 0.63364 1.00000
  Hg5 Hg 0.50000 0.36636 0.94618 1.00000
  Hg6 Hg 0.50000 0.63364 0.05382 1.00000
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