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LaSm(WN3)2

Alexandria ALEX

Alex-ID: agm015167337 · Space group: C2/c (#15)

Basic Information

Formula
LaSm(WN3)2
Alex-ID
agm015167337
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.09
ų
Cell a
7.5076
Å
Cell b
7.5076
Å
Cell c
6.5101
Å
α angle
73.84
°
β angle
106.16
°
γ angle
97.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm(WN3)2
La
2.00 · 10.0%
Sm
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.1898
eV/atom
Corrected total energy
-190.3395
eV
Raw total energy
-190.3395
eV

Electronic Structure

Indirect band gap
2.3431
eV
Direct band gap
2.4318
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

LaSm(WN3)2

Computed at

2024-12-08 19:37:36

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: agm015167337).

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 agm015167337
data_agm015167337
_cell_length_a     7.50759
_cell_length_b     7.50759
_cell_length_c     6.51007
_cell_angle_alpha  73.83510
_cell_angle_beta   106.16490
_cell_angle_gamma  97.04055
_cell_volume       338.08909
_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
  La1 La 0.09562 0.09562 0.75000 1.00000
  La2 La 0.90438 0.90438 0.25000 1.00000
  Sm1 Sm 0.70248 0.70248 0.75000 1.00000
  Sm2 Sm 0.29752 0.29752 0.25000 1.00000
  W1 W 0.20363 0.62183 0.77542 1.00000
  W2 W 0.62183 0.20363 0.72458 1.00000
  W3 W 0.79637 0.37817 0.22458 1.00000
  W4 W 0.37817 0.79637 0.27542 1.00000
  N1 N 0.00030 0.77104 0.66123 1.00000
  N2 N 0.77104 0.00030 0.83877 1.00000
  N3 N 0.99970 0.22896 0.33877 1.00000
  N4 N 0.22896 0.99970 0.16123 1.00000
  N5 N 0.12419 0.38222 0.85575 1.00000
  N6 N 0.38222 0.12419 0.64425 1.00000
  N7 N 0.87581 0.61778 0.14425 1.00000
  N8 N 0.61778 0.87581 0.35575 1.00000
  N9 N 0.34874 0.65325 0.55778 1.00000
  N10 N 0.65325 0.34874 0.94222 1.00000
  N11 N 0.65126 0.34675 0.44222 1.00000
  N12 N 0.34675 0.65126 0.05778 1.00000
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