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Na2(PH3)3

Alexandria ALEX

Alex-ID: agm006196602 · Space group: P1 (#1)

Basic Information

Formula
Na2(PH3)3
Alex-ID
agm006196602
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.74
ų
Cell a
5.9345
Å
Cell b
5.4324
Å
Cell c
7.0509
Å
α angle
98.49
°
β angle
101.76
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(PH3)3
Na
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.2037
eV/atom
Corrected total energy
-50.8771
eV
Raw total energy
-50.8771
eV

Electronic Structure

Indirect band gap
2.5854
eV
Direct band gap
3.0106
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1568_spg1

Decomposition

NaPH6 PH3 NaPH2

Computed at

2024-02-23 03:43:29

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: agm006196602).

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 agm006196602
data_agm006196602
_cell_length_a     5.93445
_cell_length_b     5.43236
_cell_length_c     7.05088
_cell_angle_alpha  98.49269
_cell_angle_beta   101.75976
_cell_angle_gamma  71.97625
_cell_volume       210.73963
_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 0.16167 0.21602 0.19088 1.00000
  Na2 Na 0.63859 0.70048 0.05701 1.00000
  P1 P 0.39475 0.89855 0.65651 1.00000
  P2 P 0.12505 0.70263 0.02901 1.00000
  P3 P 0.67905 0.21572 0.24276 1.00000
  H1 H 0.22386 0.14680 0.68192 1.00000
  H2 H 0.47754 0.96539 0.49856 1.00000
  H3 H 0.73061 0.24894 0.82422 1.00000
  H4 H 0.71653 0.31594 0.73420 1.00000
  H5 H 0.28911 0.47529 0.94909 1.00000
  H6 H 0.98656 0.75982 0.84093 1.00000
  H7 H 0.52905 0.44075 0.33808 1.00000
  H8 H 0.22413 0.78383 0.53429 1.00000
  H9 H 0.82350 0.12984 0.42255 1.00000
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