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SmSc(WN3)2

Alexandria ALEX

Alex-ID: agm017271020 · Space group: C2/c (#15)

Basic Information

Formula
SmSc(WN3)2
Alex-ID
agm017271020
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.80
ų
Cell a
7.1276
Å
Cell b
7.1276
Å
Cell c
6.0041
Å
α angle
76.28
°
β angle
103.72
°
γ angle
97.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc(WN3)2
Sm
2.00 · 10.0%
Sc
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
-1.2068
eV/atom
Corrected total energy
-193.4885
eV
Raw total energy
-193.4885
eV

Electronic Structure

Indirect band gap
2.0688
eV
Direct band gap
2.3664
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

SmSc(WN3)2

Computed at

2024-12-03 13:14:46

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: agm017271020).

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 agm017271020
data_agm017271020
_cell_length_a     7.12757
_cell_length_b     7.12757
_cell_length_c     6.00413
_cell_angle_alpha  76.27595
_cell_angle_beta   103.72405
_cell_angle_gamma  97.87731
_cell_volume       286.79831
_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
  Sm1 Sm 0.69517 0.69517 0.25000 1.00000
  Sm2 Sm 0.30483 0.30483 0.75000 1.00000
  Sc1 Sc 0.08271 0.08271 0.25000 1.00000
  Sc2 Sc 0.91729 0.91729 0.75000 1.00000
  W1 W 0.61791 0.19223 0.26486 1.00000
  W2 W 0.19223 0.61791 0.23514 1.00000
  W3 W 0.38209 0.80777 0.73514 1.00000
  W4 W 0.80777 0.38209 0.76486 1.00000
  N1 N 0.79257 0.00039 0.36447 1.00000
  N2 N 0.00039 0.79257 0.13553 1.00000
  N3 N 0.20743 0.99961 0.63553 1.00000
  N4 N 0.99961 0.20743 0.86447 1.00000
  N5 N 0.37141 0.09487 0.17412 1.00000
  N6 N 0.09487 0.37141 0.32588 1.00000
  N7 N 0.62859 0.90513 0.82588 1.00000
  N8 N 0.90513 0.62859 0.67412 1.00000
  N9 N 0.62350 0.34805 0.48769 1.00000
  N10 N 0.34805 0.62350 0.01231 1.00000
  N11 N 0.37650 0.65195 0.51231 1.00000
  N12 N 0.65195 0.37650 0.98769 1.00000
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