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Na4Sr3Hg4

Alexandria ALEX

Alex-ID: agm003379080 · Space group: Immm (#71)

Basic Information

Formula
Na4Sr3Hg4
Alex-ID
agm003379080
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
360.09
ų
Cell a
4.5580
Å
Cell b
9.1798
Å
Cell c
10.0163
Å
α angle
117.27
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr3Hg4
Na
4.00 · 36.4%
Sr
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2822
eV/atom
Corrected total energy
-14.8930
eV
Raw total energy
-14.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
6.9815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

Sr4Hg3 Na8Hg3 SrHg

Computed at

2022-02-09 04:46:00.128462

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: agm003379080).

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 agm003379080
data_agm003379080
_cell_length_a     4.55796
_cell_length_b     9.17979
_cell_length_c     10.01631
_cell_angle_alpha  117.27373
_cell_angle_beta   103.15151
_cell_angle_gamma  90.00000
_cell_volume       360.09005
_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 0.32862 0.14015 0.65725 1.00000
  Na2 Na 0.67138 0.48291 0.34275 1.00000
  Na3 Na 0.67138 0.85985 0.34275 1.00000
  Na4 Na 0.32862 0.51709 0.65725 1.00000
  Sr1 Sr 0.11159 0.11159 0.22317 1.00000
  Sr2 Sr 0.88841 0.88841 0.77683 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.24111 0.74111 0.48222 1.00000
  Hg2 Hg 0.75889 0.25889 0.51778 1.00000
  Hg3 Hg 0.50000 0.80397 0.00000 1.00000
  Hg4 Hg 0.50000 0.19603 1.00000 1.00000
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