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RbNd2(WN3)2

Alexandria ALEX

Alex-ID: agm004576201 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbNd2(WN3)2
Alex-ID
agm004576201
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.53
ų
Cell a
6.7087
Å
Cell b
6.5819
Å
Cell c
6.9601
Å
α angle
116.92
°
β angle
87.23
°
γ angle
63.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd2(WN3)2
Rb
1.00 · 9.1%
Nd
2.00 · 18.2%
W
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3351
eV/atom
Formation energy
-0.7649
eV/atom
Corrected total energy
-92.5476
eV
Raw total energy
-92.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0793
eV
DOS at Fermi level
4.3947
Total magnetisation
0.9861
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

NdWN3 Nd2WN4 Rb19(W2N5)6 WN

Computed at

2022-06-24 08:56:27.098270

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: agm004576201).

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 agm004576201
data_agm004576201
_cell_length_a     6.70874
_cell_length_b     6.58188
_cell_length_c     6.96014
_cell_angle_alpha  116.91609
_cell_angle_beta   87.23224
_cell_angle_gamma  63.72365
_cell_volume       233.53360
_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
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.82458 0.36754 0.79021 1.00000
  Nd2 Nd 0.17542 0.63246 0.20979 1.00000
  W1 W 0.17104 0.76736 0.81287 1.00000
  W2 W 0.82896 0.23264 0.18713 1.00000
  N1 N 0.41190 0.70743 0.93702 1.00000
  N2 N 0.93282 0.45030 0.18972 1.00000
  N3 N 0.16083 0.85973 0.59500 1.00000
  N4 N 0.06718 0.54970 0.81028 1.00000
  N5 N 0.83917 0.14027 0.40500 1.00000
  N6 N 0.58810 0.29257 0.06298 1.00000
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