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Pa2ReWN6

Alexandria ALEX

Alex-ID: agm004972811 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pa2ReWN6
Alex-ID
agm004972811
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
242.18
ų
Cell a
5.3855
Å
Cell b
5.8295
Å
Cell c
7.7143
Å
α angle
90.00
°
β angle
89.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2ReWN6
Pa
4.00 · 20.0%
Re
2.00 · 10.0%
W
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-1.2019
eV/atom
Corrected total energy
-208.2653
eV
Raw total energy
-208.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9320
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Re3N Pa5(ReN6)2 W2N3 Pa6WN12

Computed at

2022-07-29 02:20:42.196592

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: agm004972811).

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 agm004972811
data_agm004972811
_cell_length_a     5.38551
_cell_length_b     5.82948
_cell_length_c     7.71430
_cell_angle_alpha  90.00000
_cell_angle_beta   89.39718
_cell_angle_gamma  90.00000
_cell_volume       242.17503
_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 0.98184 0.91839 0.25143 1.00000
  Pa2 Pa 0.51816 0.41839 0.24857 1.00000
  Pa3 Pa 0.48184 0.58161 0.75143 1.00000
  Pa4 Pa 0.01816 0.08161 0.74857 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  N1 N 0.87590 0.45598 0.74919 1.00000
  N2 N 0.81235 0.19677 0.05601 1.00000
  N3 N 0.81720 0.20050 0.44290 1.00000
  N4 N 0.68280 0.70050 0.05710 1.00000
  N5 N 0.68765 0.69677 0.44399 1.00000
  N6 N 0.62410 0.95598 0.75081 1.00000
  N7 N 0.37590 0.04402 0.24919 1.00000
  N8 N 0.31235 0.30323 0.55601 1.00000
  N9 N 0.31720 0.29950 0.94290 1.00000
  N10 N 0.18765 0.80323 0.94399 1.00000
  N11 N 0.18280 0.79950 0.55710 1.00000
  N12 N 0.12410 0.54402 0.25081 1.00000
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