NdZr(WN3)2

Alexandria ALEX

Alex-ID: agm017488259 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

NdZr(WN3)2

Alex-ID

agm017488259

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

291.36

Å³

Cell a

7.2061

Cell b

7.2061

Cell c

5.9606

α angle

76.51

β angle

103.49

γ angle

98.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdZr(WN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0240

eV/atom

Formation energy

-1.1231

eV/atom

Corrected total energy

-196.3463

Raw total energy

-196.3463

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.3007

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Zr3WN6 W2N3 NdWN3

Computed at

2024-12-11 04:07:50

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: agm017488259).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017488259
data_agm017488259
_cell_length_a     7.20606
_cell_length_b     7.20606
_cell_length_c     5.96062
_cell_angle_alpha  76.51398
_cell_angle_beta   103.48602
_cell_angle_gamma  98.30146
_cell_volume       291.35716
_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 0.68691 0.68691 0.25000 1.00000
  Nd2 Nd 0.31309 0.31309 0.75000 1.00000
  Zr1 Zr 0.08180 0.08180 0.25000 1.00000
  Zr2 Zr 0.91820 0.91820 0.75000 1.00000
  W1 W 0.61973 0.19117 0.27604 1.00000
  W2 W 0.19117 0.61973 0.22396 1.00000
  W3 W 0.38027 0.80883 0.72396 1.00000
  W4 W 0.80883 0.38027 0.77604 1.00000
  N1 N 0.79465 0.99952 0.36246 1.00000
  N2 N 0.99952 0.79465 0.13754 1.00000
  N3 N 0.20535 0.00048 0.63754 1.00000
  N4 N 0.00048 0.20535 0.86246 1.00000
  N5 N 0.37199 0.09881 0.18130 1.00000
  N6 N 0.09881 0.37199 0.31870 1.00000
  N7 N 0.62801 0.90119 0.81870 1.00000
  N8 N 0.90119 0.62801 0.68130 1.00000
  N9 N 0.61929 0.34401 0.50096 1.00000
  N10 N 0.34401 0.61929 0.99904 1.00000
  N11 N 0.38071 0.65599 0.49904 1.00000
  N12 N 0.65599 0.38071 0.00096 1.00000

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