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Na8ZnP4

Alexandria ALEX

Alex-ID: agm097895065 · Space group: Pm (#6)

Basic Information

Formula
Na8ZnP4
Alex-ID
agm097895065
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
302.37
ų
Cell a
3.9538
Å
Cell b
10.2447
Å
Cell c
8.8314
Å
α angle
122.30
°
β angle
90.01
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8ZnP4
Na
8.00 · 61.5%
Zn
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-36.5949
eV
Raw total energy
-36.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.0343
Total magnetisation
0.4714
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

Na5P4 Na3P Na4ZnP2

Computed at

2025-06-16 23:25:09

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: agm097895065).

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 agm097895065
data_agm097895065
_cell_length_a     3.95375
_cell_length_b     10.24474
_cell_length_c     8.83140
_cell_angle_alpha  122.29835
_cell_angle_beta   90.01122
_cell_angle_gamma  89.95868
_cell_volume       302.37006
_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 0.76906 0.87042 0.28569 1.00000
  Na2 Na 0.76970 0.33493 0.18821 1.00000
  Na3 Na 0.76989 0.39737 0.64464 1.00000
  Na4 Na 0.76906 0.73497 0.61394 1.00000
  Na5 Na 0.26896 0.13906 0.28626 1.00000
  Na6 Na 0.26948 0.62289 0.28758 1.00000
  Na7 Na 0.26960 0.68647 0.90233 1.00000
  Na8 Na 0.27049 0.28465 0.84363 1.00000
  Zn1 Zn 0.26807 0.98680 0.86072 1.00000
  P1 P 0.76836 0.97863 0.00720 1.00000
  P2 P 0.76964 0.52883 0.01852 1.00000
  P3 P 0.26956 0.47205 0.48226 1.00000
  P4 P 0.26812 0.96293 0.57903 1.00000
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