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NaH11Pt

Alexandria ALEX

Alex-ID: agm090189640 · Space group: P1 (#1)

Basic Information

Formula
NaH11Pt
Alex-ID
agm090189640
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.73
ų
Cell a
4.9051
Å
Cell b
5.6844
Å
Cell c
5.2655
Å
α angle
106.18
°
β angle
75.05
°
γ angle
120.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH11Pt
Na
1.00 · 7.7%
H
11.00 · 84.6%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-44.8735
eV
Raw total energy
-44.8735
eV

Electronic Structure

Indirect band gap
2.4787
eV
Direct band gap
2.5099
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_49_spg1

Decomposition

H10Pt Na2H6Pt H2

Computed at

2025-05-28 15:22:11

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: agm090189640).

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 agm090189640
data_agm090189640
_cell_length_a     4.90512
_cell_length_b     5.68442
_cell_length_c     5.26551
_cell_angle_alpha  106.18173
_cell_angle_beta   75.04741
_cell_angle_gamma  120.96388
_cell_volume       119.72949
_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 0.40700 0.65186 0.48664 1.00000
  H1 H 0.43914 0.95700 0.93195 1.00000
  H2 H 0.97650 0.73898 0.42888 1.00000
  H3 H 0.85707 0.21993 0.67758 1.00000
  H4 H 0.73435 0.56410 0.11038 1.00000
  H5 H 0.09645 0.21100 0.12374 1.00000
  H6 H 0.01719 0.72174 0.82665 1.00000
  H7 H 0.42548 0.98282 0.27390 1.00000
  H8 H 0.44062 0.28723 0.60987 1.00000
  H9 H 0.49204 0.39618 0.73317 1.00000
  H10 H 0.08251 0.33965 0.11894 1.00000
  H11 H 0.91927 0.14157 0.55811 1.00000
  Pt1 Pt 0.11238 0.78793 0.12019 1.00000
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