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Na4H8PtAu

Alexandria ALEX

Alex-ID: agm007068630 · Space group: C2/m (#12)

Basic Information

Formula
Na4H8PtAu
Alex-ID
agm007068630
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.07
ų
Cell a
4.9982
Å
Cell b
4.9982
Å
Cell c
8.6952
Å
α angle
76.23
°
β angle
103.77
°
γ angle
118.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4H8PtAu
Na
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-44.8111
eV
Raw total energy
-44.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_98_spg12

Decomposition

NaAu2 NaH2Au NaH Na2H6Pt

Computed at

2025-01-02 12:38:57

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: agm007068630).

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 agm007068630
data_agm007068630
_cell_length_a     4.99818
_cell_length_b     4.99818
_cell_length_c     8.69521
_cell_angle_alpha  76.22925
_cell_angle_beta   103.77075
_cell_angle_gamma  118.10947
_cell_volume       184.07300
_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 0.38086 0.61914 0.64007 1.00000
  Na2 Na 0.86970 0.13030 0.11157 1.00000
  Na3 Na 0.13030 0.86970 0.88843 1.00000
  Na4 Na 0.61914 0.38086 0.35993 1.00000
  H1 H 0.15847 0.38409 0.88574 1.00000
  H2 H 0.65071 0.88230 0.38708 1.00000
  H3 H 0.34929 0.11770 0.61292 1.00000
  H4 H 0.84153 0.61591 0.11426 1.00000
  H5 H 0.61591 0.84153 0.88574 1.00000
  H6 H 0.11770 0.34929 0.38708 1.00000
  H7 H 0.88230 0.65071 0.61292 1.00000
  H8 H 0.38409 0.15847 0.11426 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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