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Na4H8Pt

Alexandria ALEX

Alex-ID: agm097579564 · Space group: P1 (#1)

Basic Information

Formula
Na4H8Pt
Alex-ID
agm097579564
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.20
ų
Cell a
5.0246
Å
Cell b
6.4255
Å
Cell c
6.6239
Å
α angle
121.50
°
β angle
92.51
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4H8Pt
Na
4.00 · 30.8%
H
8.00 · 61.5%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-41.5096
eV
Raw total energy
-41.5096
eV

Electronic Structure

Indirect band gap
2.8010
eV
Direct band gap
3.0944
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2116_spg1

Decomposition

NaH Na2H6Pt

Computed at

2025-06-21 20:19:13

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: agm097579564).

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 agm097579564
data_agm097579564
_cell_length_a     5.02457
_cell_length_b     6.42548
_cell_length_c     6.62393
_cell_angle_alpha  121.49801
_cell_angle_beta   92.51093
_cell_angle_gamma  72.48799
_cell_volume       172.19531
_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 0.88118 0.13576 0.29632 1.00000
  Na2 Na 0.02619 0.69262 0.63626 1.00000
  Na3 Na 0.08157 0.46585 0.98331 1.00000
  Na4 Na 0.43873 0.94231 0.45671 1.00000
  H1 H 0.37711 0.18966 0.23333 1.00000
  H2 H 0.75084 0.81580 0.97957 1.00000
  H3 H 0.93678 0.78842 0.35932 1.00000
  H4 H 0.55225 0.12429 0.88306 1.00000
  H5 H 0.32522 0.77744 0.02497 1.00000
  H6 H 0.09910 0.31859 0.60438 1.00000
  H7 H 0.10416 0.08332 0.92679 1.00000
  H8 H 0.49442 0.71271 0.66431 1.00000
  Pt1 Pt 0.43244 0.95324 0.95165 1.00000
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