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NaHg3Sb5

Alexandria ALEX

Alex-ID: agm072807482 · Space group: P1 (#1)

Basic Information

Formula
NaHg3Sb5
Alex-ID
agm072807482
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.48
ų
Cell a
6.1296
Å
Cell b
6.8584
Å
Cell c
8.7194
Å
α angle
77.82
°
β angle
115.81
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg3Sb5
Na
1.00 · 11.1%
Hg
3.00 · 33.3%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-22.7746
eV
Raw total energy
-22.7746
eV

Electronic Structure

Indirect band gap
0.0504
eV
Direct band gap
0.3164
eV
DOS at Fermi level
1.3914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_351_spg8

Decomposition

NaHgSb Sb Hg

Computed at

2024-09-24 17:20:48.429456

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: agm072807482).

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 agm072807482
data_agm072807482
_cell_length_a     6.12963
_cell_length_b     6.85842
_cell_length_c     8.71940
_cell_angle_alpha  77.81744
_cell_angle_beta   115.81158
_cell_angle_gamma  120.09781
_cell_volume       285.48384
_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 0.11507 0.91721 0.13520 1.00000
  Hg1 Hg 0.33000 0.90156 0.87242 1.00000
  Hg2 Hg 0.15233 0.67644 0.51789 1.00000
  Hg3 Hg 0.65963 0.15054 0.45105 1.00000
  Sb1 Sb 0.56310 0.42581 0.02054 1.00000
  Sb2 Sb 0.73675 0.63101 0.73490 1.00000
  Sb3 Sb 0.04675 0.33896 0.20912 1.00000
  Sb4 Sb 0.83560 0.23932 0.83675 1.00000
  Sb5 Sb 0.56081 0.71924 0.22190 1.00000
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