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Na6P4W

Alexandria ALEX

Alex-ID: agm003229097 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Na6P4W
Alex-ID
agm003229097
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
522.43
ų
Cell a
9.1619
Å
Cell b
9.1619
Å
Cell c
7.1867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6P4W
Na
12.00 · 54.5%
P
8.00 · 36.4%
W
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-94.0507
eV
Raw total energy
-94.0507
eV

Electronic Structure

Indirect band gap
1.3087
eV
Direct band gap
1.3908
eV
DOS at Fermi level
-0.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_130_spg186

Decomposition

Na6P4W

Computed at

2021-12-10 03:19:00.595223

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: agm003229097).

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 agm003229097
data_agm003229097
_cell_length_a     9.16187
_cell_length_b     9.16187
_cell_length_c     7.18671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       522.43123
_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 0.14790 0.29579 0.28527 1.00000
  Na2 Na 0.85210 0.14790 0.78527 1.00000
  Na3 Na 0.53280 0.46720 0.10801 1.00000
  Na4 Na 0.06560 0.53280 0.60801 1.00000
  Na5 Na 0.46720 0.93440 0.60801 1.00000
  Na6 Na 0.53280 0.06560 0.10801 1.00000
  Na7 Na 0.93440 0.46720 0.10801 1.00000
  Na8 Na 0.46720 0.53280 0.60801 1.00000
  Na9 Na 0.14790 0.85210 0.28527 1.00000
  Na10 Na 0.70421 0.85210 0.28527 1.00000
  Na11 Na 0.85210 0.70421 0.78527 1.00000
  Na12 Na 0.29579 0.14790 0.78527 1.00000
  P1 P 0.80576 0.61153 0.39365 1.00000
  P2 P 0.38847 0.19424 0.39365 1.00000
  P3 P 0.33333 0.66667 0.31835 1.00000
  P4 P 0.66667 0.33333 0.81835 1.00000
  P5 P 0.80576 0.19424 0.39365 1.00000
  P6 P 0.19424 0.80576 0.89365 1.00000
  P7 P 0.19424 0.38847 0.89365 1.00000
  P8 P 0.61153 0.80576 0.89365 1.00000
  W1 W 0.66667 0.33333 0.49577 1.00000
  W2 W 0.33333 0.66667 0.99577 1.00000
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