Navigation

HEAS Data Platform · Materials Science Database

Na8Hg2Pt

Alexandria ALEX

Alex-ID: agm003526985 · Space group: C2/m (#12)

Basic Information

Formula
Na8Hg2Pt
Alex-ID
agm003526985
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.59
ų
Cell a
5.1541
Å
Cell b
7.2769
Å
Cell c
9.0953
Å
α angle
110.48
°
β angle
106.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Hg2Pt
Na
8.00 · 72.7%
Hg
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-18.6300
eV
Raw total energy
-18.6300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0965
eV
DOS at Fermi level
3.1272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Na8Hg3 Na NaPt2

Computed at

2022-03-15 23:57:24.128671

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: agm003526985).

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 agm003526985
data_agm003526985
_cell_length_a     5.15405
_cell_length_b     7.27693
_cell_length_c     9.09525
_cell_angle_alpha  110.48138
_cell_angle_beta   106.45950
_cell_angle_gamma  90.00000
_cell_volume       304.59288
_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 0.40201 0.58082 0.80402 1.00000
  Na2 Na 0.65304 0.93157 0.30608 1.00000
  Na3 Na 0.81144 0.74650 0.62288 1.00000
  Na4 Na 0.98178 0.20450 0.96356 1.00000
  Na5 Na 0.18856 0.25350 0.37712 1.00000
  Na6 Na 0.34696 0.06843 0.69392 1.00000
  Na7 Na 0.59799 0.41918 0.19598 1.00000
  Na8 Na 0.01822 0.79550 0.03644 1.00000
  Hg1 Hg 0.81802 0.31412 0.63605 1.00000
  Hg2 Hg 0.18198 0.68588 0.36395 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Get direct link