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NaPH4

Alexandria ALEX

Alex-ID: agm005754104 · Space group: I-4 (#82)

Basic Information

Formula
NaPH4
Alex-ID
agm005754104
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
75.47
ų
Cell a
5.0785
Å
Cell b
5.0786
Å
Cell c
5.0785
Å
α angle
129.78
°
β angle
129.78
°
γ angle
73.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPH4
Na
1.00 · 16.7%
P
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-19.4999
eV
Raw total energy
-19.4999
eV

Electronic Structure

Indirect band gap
1.6829
eV
Direct band gap
1.6927
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2333_spg119

Decomposition

NaPH6 NaPH2

Computed at

2023-07-10 00:27:56.404088

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: agm005754104).

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 agm005754104
data_agm005754104
_cell_length_a     5.07852
_cell_length_b     5.07858
_cell_length_c     5.07851
_cell_angle_alpha  129.78017
_cell_angle_beta   129.78082
_cell_angle_gamma  73.75763
_cell_volume       75.46940
_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 0.74999 0.24999 0.49999 1.00000
  P1 P 0.50001 0.50001 0.00000 1.00000
  H1 H 0.20281 0.35125 0.54103 1.00000
  H2 H 0.81019 0.66176 0.45897 1.00000
  H3 H 0.33822 0.79719 0.14843 1.00000
  H4 H 0.64878 0.18982 0.85158 1.00000
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