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NdDy(WN3)2

Alexandria ALEX

Alex-ID: agm014240664 · Space group: C2/c (#15)

Basic Information

Formula
NdDy(WN3)2
Alex-ID
agm014240664
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.69
ų
Cell a
7.3016
Å
Cell b
7.3016
Å
Cell c
6.2266
Å
α angle
75.91
°
β angle
75.91
°
γ angle
83.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy(WN3)2
Nd
2.00 · 10.0%
Dy
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2242
eV/atom
Corrected total energy
-190.4791
eV
Raw total energy
-190.4791
eV

Electronic Structure

Indirect band gap
2.3467
eV
Direct band gap
2.5269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

NdDy(WN3)2

Computed at

2024-11-10 13:04:16.124678

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: agm014240664).

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 agm014240664
data_agm014240664
_cell_length_a     7.30164
_cell_length_b     7.30164
_cell_length_c     6.22663
_cell_angle_alpha  75.91101
_cell_angle_beta   75.91101
_cell_angle_gamma  83.22900
_cell_volume       311.68733
_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
  Nd1 Nd 0.30512 0.69488 0.25000 1.00000
  Nd2 Nd 0.69488 0.30512 0.75000 1.00000
  Dy1 Dy 0.91200 0.08800 0.25000 1.00000
  Dy2 Dy 0.08800 0.91200 0.75000 1.00000
  W1 W 0.80160 0.61888 0.24745 1.00000
  W2 W 0.38112 0.19840 0.25255 1.00000
  W3 W 0.19840 0.38112 0.75255 1.00000
  W4 W 0.61888 0.80160 0.74745 1.00000
  N1 N 0.99716 0.78332 0.14574 1.00000
  N2 N 0.21668 0.00284 0.35426 1.00000
  N3 N 0.00284 0.21668 0.85426 1.00000
  N4 N 0.78332 0.99716 0.64574 1.00000
  N5 N 0.89266 0.37961 0.34028 1.00000
  N6 N 0.62039 0.10734 0.15972 1.00000
  N7 N 0.10734 0.62039 0.65972 1.00000
  N8 N 0.37961 0.89266 0.84028 1.00000
  N9 N 0.65673 0.62977 0.02038 1.00000
  N10 N 0.37023 0.34327 0.47962 1.00000
  N11 N 0.34327 0.37023 0.97962 1.00000
  N12 N 0.62977 0.65673 0.52038 1.00000
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