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Na3(HgSb)4

Alexandria ALEX

Alex-ID: agm003379072 · Space group: P-1 (#2)

Basic Information

Formula
Na3(HgSb)4
Alex-ID
agm003379072
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.19
ų
Cell a
3.3266
Å
Cell b
5.5374
Å
Cell c
16.8285
Å
α angle
74.56
°
β angle
84.22
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(HgSb)4
Na
3.00 · 27.3%
Hg
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.1054
eV/atom
Corrected total energy
-23.0493
eV
Raw total energy
-23.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

NaHgSb Sb Hg

Computed at

2022-02-09 04:58:37.700575

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: agm003379072).

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 agm003379072
data_agm003379072
_cell_length_a     3.32658
_cell_length_b     5.53739
_cell_length_c     16.82850
_cell_angle_alpha  74.55969
_cell_angle_beta   84.21884
_cell_angle_gamma  89.80570
_cell_volume       297.19412
_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 0.13638 0.62874 0.72219 1.00000
  Na2 Na 0.86364 0.37131 0.27782 1.00000
  Na3 Na 0.00001 1.00000 0.00000 1.00000
  Hg1 Hg 0.59384 0.11013 0.81426 1.00000
  Hg2 Hg 0.27555 0.27601 0.45153 1.00000
  Hg3 Hg 0.72448 0.72403 0.54845 1.00000
  Hg4 Hg 0.40619 0.88989 0.18574 1.00000
  Sb1 Sb 0.54465 0.54759 0.90944 1.00000
  Sb2 Sb 0.45537 0.45242 0.09057 1.00000
  Sb3 Sb 0.31182 0.83155 0.37675 1.00000
  Sb4 Sb 0.68821 0.16848 0.62325 1.00000
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