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PmWN2

Alexandria ALEX

Alex-ID: agm005803044 · Space group: Pnma (#62)

Basic Information

Formula
PmWN2
Alex-ID
agm005803044
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
206.61
ų
Cell a
3.2923
Å
Cell b
5.8548
Å
Cell c
10.7186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmWN2
Pm
4.00 · 25.0%
W
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-1.1413
eV/atom
Corrected total energy
-152.6951
eV
Raw total energy
-152.6951
eV

Electronic Structure

Indirect band gap
0.1626
eV
Direct band gap
0.2689
eV
DOS at Fermi level
1.6894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

Pm2WN4 W

Computed at

2023-07-13 02:56:38.149769

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: agm005803044).

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 agm005803044
data_agm005803044
_cell_length_a     3.29233
_cell_length_b     5.85476
_cell_length_c     10.71860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.60971
_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
  Pm1 Pm 0.75000 0.07918 0.14429 1.00000
  Pm2 Pm 0.25000 0.92082 0.85571 1.00000
  Pm3 Pm 0.75000 0.57918 0.35571 1.00000
  Pm4 Pm 0.25000 0.42082 0.64429 1.00000
  W1 W 0.25000 0.56329 0.09450 1.00000
  W2 W 0.25000 0.06329 0.40550 1.00000
  W3 W 0.75000 0.43671 0.90550 1.00000
  W4 W 0.75000 0.93671 0.59450 1.00000
  N1 N 0.75000 0.24837 0.48903 1.00000
  N2 N 0.25000 0.75163 0.51097 1.00000
  N3 N 0.75000 0.74837 0.01097 1.00000
  N4 N 0.25000 0.25163 0.98903 1.00000
  N5 N 0.75000 0.16494 0.74762 1.00000
  N6 N 0.25000 0.33506 0.24762 1.00000
  N7 N 0.75000 0.66494 0.75238 1.00000
  N8 N 0.25000 0.83506 0.25238 1.00000
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