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Na(Hg3As)4

Alexandria ALEX

Alex-ID: agm099641817 · Space group: P1 (#1)

Basic Information

Formula
Na(Hg3As)4
Alex-ID
agm099641817
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
486.59
ų
Cell a
6.4394
Å
Cell b
7.9369
Å
Cell c
10.4825
Å
α angle
112.08
°
β angle
90.22
°
γ angle
79.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Hg3As)4
Na
1.00 · 5.9%
Hg
12.00 · 70.6%
As
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
0.0838
eV/atom
Corrected total energy
-22.8231
eV
Raw total energy
-22.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_634_spg1

Decomposition

Na3As7 As Hg

Computed at

2025-04-17 11:08:17

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: agm099641817).

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 agm099641817
data_agm099641817
_cell_length_a     6.43943
_cell_length_b     7.93693
_cell_length_c     10.48255
_cell_angle_alpha  112.07763
_cell_angle_beta   90.22397
_cell_angle_gamma  79.31340
_cell_volume       486.58543
_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 0.29272 0.36041 0.24518 1.00000
  Hg1 Hg 0.67126 0.38131 0.05269 1.00000
  Hg2 Hg 0.50369 0.87801 0.99095 1.00000
  Hg3 Hg 0.56256 0.04259 0.39685 1.00000
  Hg4 Hg 0.32540 0.76155 0.50805 1.00000
  Hg5 Hg 0.31800 0.76362 0.20072 1.00000
  Hg6 Hg 0.81492 0.52852 0.45937 1.00000
  Hg7 Hg 0.48301 0.10841 0.78440 1.00000
  Hg8 Hg 0.57583 0.48278 0.71044 1.00000
  Hg9 Hg 0.88812 0.11606 0.21218 1.00000
  Hg10 Hg 0.88802 0.69566 0.23873 1.00000
  Hg11 Hg 0.05099 0.20405 0.61900 1.00000
  Hg12 Hg 0.98445 0.85238 0.82050 1.00000
  As1 As 0.19154 0.12338 0.96595 1.00000
  As2 As 0.83656 0.60871 0.89805 1.00000
  As3 As 0.81985 0.96421 0.61090 1.00000
  As4 As 0.29310 0.37835 0.53604 1.00000
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