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NdSm(WN3)2

Alexandria ALEX

Alex-ID: agm017373455 · Space group: C2/c (#15)

Basic Information

Formula
NdSm(WN3)2
Alex-ID
agm017373455
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
323.18
ų
Cell a
7.3887
Å
Cell b
7.3887
Å
Cell c
6.3329
Å
α angle
75.37
°
β angle
75.37
°
γ angle
83.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(WN3)2
Nd
2.00 · 10.0%
Sm
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
-1.1874
eV/atom
Corrected total energy
-189.9812
eV
Raw total energy
-189.9812
eV

Electronic Structure

Indirect band gap
2.3838
eV
Direct band gap
2.5182
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

NdSm(WN3)2

Computed at

2024-10-24 16:03:54.042654

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: agm017373455).

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 agm017373455
data_agm017373455
_cell_length_a     7.38866
_cell_length_b     7.38866
_cell_length_c     6.33292
_cell_angle_alpha  75.37069
_cell_angle_beta   75.37069
_cell_angle_gamma  83.36922
_cell_volume       323.18198
_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 0.30352 0.69648 0.75000 1.00000
  Nd2 Nd 0.69648 0.30352 0.25000 1.00000
  Sm1 Sm 0.90942 0.09058 0.75000 1.00000
  Sm2 Sm 0.09058 0.90942 0.25000 1.00000
  W1 W 0.79940 0.61990 0.75604 1.00000
  W2 W 0.38010 0.20060 0.74396 1.00000
  W3 W 0.20060 0.38010 0.24396 1.00000
  W4 W 0.61990 0.79940 0.25604 1.00000
  N1 N 0.99761 0.77837 0.65170 1.00000
  N2 N 0.22163 0.00239 0.84830 1.00000
  N3 N 0.00239 0.22163 0.34830 1.00000
  N4 N 0.77837 0.99761 0.15170 1.00000
  N5 N 0.88674 0.38204 0.84619 1.00000
  N6 N 0.61796 0.11326 0.65381 1.00000
  N7 N 0.11326 0.61796 0.15381 1.00000
  N8 N 0.38204 0.88674 0.34619 1.00000
  N9 N 0.65633 0.63632 0.53056 1.00000
  N10 N 0.36368 0.34367 0.96944 1.00000
  N11 N 0.34367 0.36368 0.46944 1.00000
  N12 N 0.63632 0.65633 0.03056 1.00000
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