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Na3HgPt5

Alexandria ALEX

Alex-ID: agm072317907 · Space group: P1 (#1)

Basic Information

Formula
Na3HgPt5
Alex-ID
agm072317907
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.21
ų
Cell a
5.2867
Å
Cell b
5.5207
Å
Cell c
6.9315
Å
α angle
102.27
°
β angle
97.65
°
γ angle
114.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3HgPt5
Na
3.00 · 33.3%
Hg
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-36.4631
eV
Raw total energy
-36.4631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1170_spg1

Decomposition

NaHg2 NaPt2

Computed at

2024-09-24 15:00:43.864212

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: agm072317907).

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 agm072317907
data_agm072317907
_cell_length_a     5.28666
_cell_length_b     5.52075
_cell_length_c     6.93151
_cell_angle_alpha  102.27432
_cell_angle_beta   97.65013
_cell_angle_gamma  114.50689
_cell_volume       174.21083
_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 0.22801 0.81856 0.05978 1.00000
  Na2 Na 0.33711 0.97338 0.59531 1.00000
  Na3 Na 0.79653 0.92493 0.35501 1.00000
  Hg1 Hg 0.89426 0.12468 0.91900 1.00000
  Pt1 Pt 0.52412 0.43778 0.97396 1.00000
  Pt2 Pt 0.32975 0.39689 0.30942 1.00000
  Pt3 Pt 0.72094 0.55542 0.65839 1.00000
  Pt4 Pt 0.84256 0.42237 0.29899 1.00000
  Pt5 Pt 0.17148 0.45134 0.66158 1.00000
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