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Pa3WN6

Alexandria ALEX

Alex-ID: agm006034026 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa3WN6
Alex-ID
agm006034026
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
279.84
ų
Cell a
5.4714
Å
Cell b
7.1980
Å
Cell c
7.1980
Å
α angle
99.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3WN6
Pa
6.00 · 30.0%
W
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.6059
eV/atom
Corrected total energy
-210.4462
eV
Raw total energy
-210.4462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
11.5067
Total magnetisation
1.0383
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Pa6WN12 W

Computed at

2023-09-19 05:55:55

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: agm006034026).

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 agm006034026
data_agm006034026
_cell_length_a     5.47141
_cell_length_b     7.19805
_cell_length_c     7.19805
_cell_angle_alpha  99.19308
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.84310
_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
  Pa1 Pa 0.52116 0.90745 0.68416 1.00000
  Pa2 Pa 0.02116 0.68416 0.90745 1.00000
  Pa3 Pa 0.46894 0.38952 0.61048 1.00000
  Pa4 Pa 0.96894 0.61048 0.38952 1.00000
  Pa5 Pa 0.02116 0.09255 0.31584 1.00000
  Pa6 Pa 0.52116 0.31584 0.09255 1.00000
  W1 W 0.03607 0.14455 0.85545 1.00000
  W2 W 0.53607 0.85545 0.14455 1.00000
  N1 N 0.24587 0.66385 0.63965 1.00000
  N2 N 0.74587 0.63965 0.66385 1.00000
  N3 N 0.21828 0.39700 0.89775 1.00000
  N4 N 0.71828 0.89775 0.39700 1.00000
  N5 N 0.80659 0.98635 0.01365 1.00000
  N6 N 0.70313 0.21992 0.78008 1.00000
  N7 N 0.20313 0.78008 0.21992 1.00000
  N8 N 0.30659 0.01365 0.98635 1.00000
  N9 N 0.21828 0.10225 0.60300 1.00000
  N10 N 0.71828 0.60300 0.10225 1.00000
  N11 N 0.24587 0.36035 0.33615 1.00000
  N12 N 0.74587 0.33615 0.36035 1.00000
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