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Na7P2I3

Alexandria ALEX

Alex-ID: agm101634497 · Space group: C2 (#5)

Basic Information

Formula
Na7P2I3
Alex-ID
agm101634497
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
366.38
ų
Cell a
6.8738
Å
Cell b
7.4757
Å
Cell c
9.3047
Å
α angle
66.29
°
β angle
74.09
°
γ angle
57.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7P2I3
Na
7.00 · 58.3%
P
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.7159
eV/atom
Corrected total energy
-33.2937
eV
Raw total energy
-33.2937
eV

Electronic Structure

Indirect band gap
0.7201
eV
Direct band gap
0.8348
eV
DOS at Fermi level
-0.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_777_spg1

Decomposition

Na5P4 Na3P NaI

Computed at

2025-05-17 04:27:05

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: agm101634497).

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 agm101634497
data_agm101634497
_cell_length_a     6.87377
_cell_length_b     7.47574
_cell_length_c     9.30474
_cell_angle_alpha  66.28537
_cell_angle_beta   74.08579
_cell_angle_gamma  57.04639
_cell_volume       366.37538
_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 0.11791 0.66289 0.60513 1.00000
  Na2 Na 0.64906 0.15355 0.71135 1.00000
  Na3 Na 0.08308 0.21913 0.91690 1.00000
  Na4 Na 0.55894 0.67973 0.73555 1.00000
  Na5 Na 0.60791 0.97462 0.09717 1.00000
  Na6 Na 0.51789 0.51463 0.12141 1.00000
  Na7 Na 0.04924 0.38523 0.22889 1.00000
  P1 P 0.28687 0.45615 0.93088 1.00000
  P2 P 0.87937 0.67390 0.90259 1.00000
  I1 I 0.93895 0.99592 0.25090 1.00000
  I2 I 0.22754 0.18595 0.58268 1.00000
  I3 I 0.58323 0.59831 0.41657 1.00000
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