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CsPuWN4

Alexandria ALEX

Alex-ID: agm005055434 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsPuWN4
Alex-ID
agm005055434
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
293.04
ų
Cell a
5.9622
Å
Cell b
5.9602
Å
Cell c
9.9401
Å
α angle
90.00
°
β angle
123.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuWN4
Cs
2.00 · 14.3%
Pu
2.00 · 14.3%
W
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2222
eV/atom
Formation energy
-0.6994
eV/atom
Corrected total energy
-129.6950
eV
Raw total energy
-129.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
14.2153
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_516_spg11

Decomposition

PuWN3 CsN6 Pu3WN6 Cs19(W2N5)6

Computed at

2022-07-15 18:55:25.929497

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: agm005055434).

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 agm005055434
data_agm005055434
_cell_length_a     5.96225
_cell_length_b     5.96018
_cell_length_c     9.94009
_cell_angle_alpha  90.00000
_cell_angle_beta   123.94281
_cell_angle_gamma  90.00000
_cell_volume       293.03965
_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
  Cs1 Cs 0.61436 0.75000 0.88660 1.00000
  Cs2 Cs 0.38564 0.25000 0.11340 1.00000
  Pu1 Pu 0.77735 0.75000 0.46498 1.00000
  Pu2 Pu 0.22265 0.25000 0.53502 1.00000
  W1 W 0.17925 0.75000 0.35334 1.00000
  W2 W 0.82075 0.25000 0.64666 1.00000
  N1 N 0.03440 0.48950 0.65031 1.00000
  N2 N 0.96560 0.98950 0.34969 1.00000
  N3 N 0.96560 0.51050 0.34969 1.00000
  N4 N 0.03440 0.01050 0.65031 1.00000
  N5 N 0.35756 0.75000 0.24484 1.00000
  N6 N 0.64244 0.25000 0.75516 1.00000
  N7 N 0.50307 0.75000 0.55312 1.00000
  N8 N 0.49693 0.25000 0.44688 1.00000
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