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Na(PH3)2

Alexandria ALEX

Alex-ID: agm005687904 · Space group: C2/c (#15)

Basic Information

Formula
Na(PH3)2
Alex-ID
agm005687904
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.75
ų
Cell a
8.5674
Å
Cell b
7.0774
Å
Cell c
7.0774
Å
α angle
94.40
°
β angle
58.97
°
γ angle
58.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(PH3)2
Na
2.00 · 11.1%
P
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.0601
eV/atom
Corrected total energy
-64.2354
eV
Raw total energy
-64.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2558_spg15

Decomposition

NaPH6 PH3 NaPH2

Computed at

2023-07-07 09:45:22.637006

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: agm005687904).

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 agm005687904
data_agm005687904
_cell_length_a     8.56735
_cell_length_b     7.07738
_cell_length_c     7.07739
_cell_angle_alpha  94.39880
_cell_angle_beta   58.97068
_cell_angle_gamma  58.97070
_cell_volume       278.74690
_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 0.25000 0.29889 0.70111 1.00000
  Na2 Na 0.75000 0.70111 0.29889 1.00000
  P1 P 0.31505 0.66616 0.78899 1.00000
  P2 P 0.18495 0.21101 0.33384 1.00000
  P3 P 0.68495 0.33384 0.21101 1.00000
  P4 P 0.81505 0.78899 0.66616 1.00000
  H1 H 0.35071 0.83684 0.70455 1.00000
  H2 H 0.14929 0.29545 0.16316 1.00000
  H3 H 0.64929 0.16316 0.29545 1.00000
  H4 H 0.85071 0.70455 0.83684 1.00000
  H5 H 0.01020 0.78792 0.54584 1.00000
  H6 H 0.48980 0.45416 0.21208 1.00000
  H7 H 0.98980 0.21208 0.45416 1.00000
  H8 H 0.51020 0.54584 0.78792 1.00000
  H9 H 0.14160 0.84645 0.04562 1.00000
  H10 H 0.35840 0.95438 0.15355 1.00000
  H11 H 0.85840 0.15355 0.95438 1.00000
  H12 H 0.64160 0.04562 0.84645 1.00000
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