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Na8Hg4P

Alexandria ALEX

Alex-ID: agm097843746 · Space group: Imm2 (#44)

Basic Information

Formula
Na8Hg4P
Alex-ID
agm097843746
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
364.76
ų
Cell a
4.5681
Å
Cell b
9.8422
Å
Cell c
9.6140
Å
α angle
60.94
°
β angle
90.00
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Hg4P
Na
8.00 · 61.5%
Hg
4.00 · 30.8%
P
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.1600
eV/atom
Corrected total energy
-19.4854
eV
Raw total energy
-19.4854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1732_spg8

Decomposition

Na3Hg2 Na3P NaHg

Computed at

2025-06-16 23:39:16

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: agm097843746).

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 agm097843746
data_agm097843746
_cell_length_a     4.56807
_cell_length_b     9.84224
_cell_length_c     9.61401
_cell_angle_alpha  60.94453
_cell_angle_beta   90.00325
_cell_angle_gamma  103.18334
_cell_volume       364.76438
_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 0.28481 0.26359 0.11392 1.00000
  Na2 Na 0.42267 0.53530 0.23331 1.00000
  Na3 Na 0.48136 0.65713 0.67178 1.00000
  Na4 Na 0.28446 0.26335 0.62230 1.00000
  Na5 Na 0.62419 0.93763 0.21931 1.00000
  Na6 Na 0.75785 0.20923 0.39510 1.00000
  Na7 Na 0.79897 0.29321 0.85348 1.00000
  Na8 Na 0.62340 0.93621 0.84403 1.00000
  Hg1 Hg 0.04093 0.77269 0.11497 1.00000
  Hg2 Hg 0.93148 0.55465 0.97038 1.00000
  Hg3 Hg 0.93228 0.55565 0.47663 1.00000
  Hg4 Hg 0.12223 0.93786 0.52721 1.00000
  P1 P 0.19537 0.08350 0.95757 1.00000
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