Navigation

HEAS Data Platform · Materials Science Database

NaPaWN4

Alexandria ALEX

Alex-ID: agm005055352 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaPaWN4
Alex-ID
agm005055352
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.75
ų
Cell a
6.0027
Å
Cell b
5.8506
Å
Cell c
7.4527
Å
α angle
90.00
°
β angle
110.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPaWN4
Na
2.00 · 14.3%
Pa
2.00 · 14.3%
W
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-1.0150
eV/atom
Corrected total energy
-125.3709
eV
Raw total energy
-125.3709
eV

Electronic Structure

Indirect band gap
1.7203
eV
Direct band gap
1.8277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_629_spg11

Decomposition

Na3W2N5 Pa6WN12 NaN3 W2N3

Computed at

2022-07-15 18:34:36.241988

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: agm005055352).

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 agm005055352
data_agm005055352
_cell_length_a     6.00275
_cell_length_b     5.85060
_cell_length_c     7.45266
_cell_angle_alpha  90.00000
_cell_angle_beta   110.13023
_cell_angle_gamma  90.00000
_cell_volume       245.74626
_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 0.34154 0.75000 0.85680 1.00000
  Na2 Na 0.65846 0.25000 0.14320 1.00000
  Pa1 Pa 0.77484 0.75000 0.45250 1.00000
  Pa2 Pa 0.22516 0.25000 0.54750 1.00000
  W1 W 0.22022 0.75000 0.31300 1.00000
  W2 W 0.77978 0.25000 0.68700 1.00000
  N1 N 0.98572 0.49272 0.68210 1.00000
  N2 N 0.01428 0.99272 0.31790 1.00000
  N3 N 0.01428 0.50728 0.31790 1.00000
  N4 N 0.98572 0.00728 0.68210 1.00000
  N5 N 0.45531 0.75000 0.19549 1.00000
  N6 N 0.54469 0.25000 0.80451 1.00000
  N7 N 0.44486 0.75000 0.55457 1.00000
  N8 N 0.55514 0.25000 0.44543 1.00000
Get direct link