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AcNp(WN3)2

Alexandria ALEX

Alex-ID: agm062393460 · Space group: C2/c (#15)

Basic Information

Formula
AcNp(WN3)2
Alex-ID
agm062393460
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.42
ų
Cell a
7.3442
Å
Cell b
7.3442
Å
Cell c
6.2169
Å
α angle
77.86
°
β angle
102.14
°
γ angle
93.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNp(WN3)2
Ac
2.00 · 10.0%
Np
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.0897
eV/atom
Corrected total energy
-203.1345
eV
Raw total energy
-203.1344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
17.0437
Total magnetisation
8.0818
μB

Additional Information

Prototype ID

ABC2D6_543_spg15

Decomposition

Np7N12 AcWN3 AcNpW2N5 W2N3

Computed at

2025-01-21 06:48:04

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: agm062393460).

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 agm062393460
data_agm062393460
_cell_length_a     7.34420
_cell_length_b     7.34420
_cell_length_c     6.21693
_cell_angle_alpha  77.86272
_cell_angle_beta   102.13728
_cell_angle_gamma  93.79268
_cell_volume       320.41597
_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
  Ac1 Ac 0.68571 0.68571 0.25000 1.00000
  Ac2 Ac 0.31429 0.31429 0.75000 1.00000
  Np1 Np 0.09014 0.09014 0.25000 1.00000
  Np2 Np 0.90986 0.90986 0.75000 1.00000
  W1 W 0.62129 0.19680 0.27853 1.00000
  W2 W 0.19680 0.62129 0.22147 1.00000
  W3 W 0.37871 0.80320 0.72147 1.00000
  W4 W 0.80320 0.37871 0.77853 1.00000
  N1 N 0.79704 0.00594 0.36766 1.00000
  N2 N 0.00594 0.79704 0.13234 1.00000
  N3 N 0.20296 0.99406 0.63234 1.00000
  N4 N 0.99406 0.20296 0.86766 1.00000
  N5 N 0.38590 0.10956 0.17642 1.00000
  N6 N 0.10956 0.38590 0.32358 1.00000
  N7 N 0.61410 0.89044 0.82358 1.00000
  N8 N 0.89044 0.61410 0.67642 1.00000
  N9 N 0.62855 0.33229 0.51654 1.00000
  N10 N 0.33229 0.62855 0.98346 1.00000
  N11 N 0.37145 0.66771 0.48346 1.00000
  N12 N 0.66771 0.37145 0.01654 1.00000
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