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NaSr(LiHg2)2

Alexandria ALEX

Alex-ID: agm004804697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaSr(LiHg2)2
Alex-ID
agm004804697
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.29
ų
Cell a
4.9994
Å
Cell b
4.9994
Å
Cell c
9.6050
Å
α angle
74.92
°
β angle
74.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr(LiHg2)2
Na
1.00 · 12.5%
Sr
1.00 · 12.5%
Li
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.3014
eV/atom
Corrected total energy
-10.6913
eV
Raw total energy
-10.6913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

NaLi4Hg5 SrHg NaHg

Computed at

2022-07-16 20:23:05.431609

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: agm004804697).

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 agm004804697
data_agm004804697
_cell_length_a     4.99938
_cell_length_b     4.99938
_cell_length_c     9.60500
_cell_angle_alpha  74.91518
_cell_angle_beta   74.91518
_cell_angle_gamma  60.00000
_cell_volume       198.29320
_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 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.76234 0.76234 0.71298 1.00000
  Li2 Li 0.23766 0.23766 0.28702 1.00000
  Hg1 Hg 0.39272 0.39272 0.82184 1.00000
  Hg2 Hg 0.87592 0.87592 0.37224 1.00000
  Hg3 Hg 0.12408 0.12408 0.62776 1.00000
  Hg4 Hg 0.60728 0.60728 0.17816 1.00000
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