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NaZnH4Pt

Alexandria ALEX

Alex-ID: agm007656092 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
NaZnH4Pt
Alex-ID
agm007656092
Elements
4
Sites
14
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
170.44
ų
Cell a
4.5558
Å
Cell b
5.4518
Å
Cell c
6.8629
Å
α angle
89.97
°
β angle
89.92
°
γ angle
90.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnH4Pt
Na
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-46.8442
eV
Raw total energy
-46.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
0.8475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_552_spg11

Decomposition

Zn2Pt Na2H6Pt H2

Computed at

2024-02-09 10:03:06

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: agm007656092).

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 agm007656092
data_agm007656092
_cell_length_a     4.55581
_cell_length_b     5.45176
_cell_length_c     6.86294
_cell_angle_alpha  89.97162
_cell_angle_beta   89.91839
_cell_angle_gamma  90.70299
_cell_volume       170.44306
_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 0.74979 0.24987 0.50137 1.00000
  Na2 Na 0.25021 0.75013 0.49863 1.00000
  Zn1 Zn 0.24965 0.74962 0.96551 1.00000
  Zn2 Zn 0.75035 0.25038 0.03449 1.00000
  H1 H 0.24999 0.24952 0.45015 1.00000
  H2 H 0.74938 0.74993 0.03240 1.00000
  H3 H 0.75001 0.75048 0.54985 1.00000
  H4 H 0.25062 0.25007 0.96760 1.00000
  H5 H 0.78141 0.05294 0.79274 1.00000
  H6 H 0.21859 0.94706 0.20726 1.00000
  H7 H 0.71901 0.44715 0.79238 1.00000
  H8 H 0.28099 0.55285 0.20762 1.00000
  Pt1 Pt 0.75005 0.75008 0.79450 1.00000
  Pt2 Pt 0.24995 0.24992 0.20550 1.00000
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