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Na2P2S7

Alexandria ALEX

Alex-ID: agm003326366 · Space group: C2/m (#12)

Basic Information

Formula
Na2P2S7
Alex-ID
agm003326366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.32
ų
Cell a
6.2406
Å
Cell b
7.1629
Å
Cell c
7.1629
Å
α angle
105.95
°
β angle
101.88
°
γ angle
101.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2P2S7
Na
2.00 · 18.2%
P
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-0.7479
eV/atom
Corrected total energy
-50.5765
eV
Raw total energy
-45.9323
eV

Electronic Structure

Indirect band gap
0.3542
eV
Direct band gap
0.6300
eV
DOS at Fermi level
0.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

NaS9 NaPS3 P2S7

Computed at

2022-01-22 10:52:51.354520

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: agm003326366).

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 agm003326366
data_agm003326366
_cell_length_a     6.24064
_cell_length_b     7.16293
_cell_length_c     7.16293
_cell_angle_alpha  105.95361
_cell_angle_beta   101.87543
_cell_angle_gamma  101.87543
_cell_volume       289.32279
_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 0.50000 0.30628 0.69372 1.00000
  Na2 Na 0.50000 0.69372 0.30628 1.00000
  P1 P 0.89043 0.24050 0.24050 1.00000
  P2 P 0.10957 0.75950 0.75950 1.00000
  S1 S 0.24520 0.88493 0.58374 1.00000
  S2 S 0.75480 0.41626 0.11507 1.00000
  S3 S 0.75480 0.11507 0.41626 1.00000
  S4 S 0.24520 0.58374 0.88493 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
  S6 S 0.76383 0.70705 0.70705 1.00000
  S7 S 0.23617 0.29295 0.29295 1.00000
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