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LaTb(WN3)2

Alexandria ALEX

Alex-ID: agm017544233 · Space group: C2/c (#15)

Basic Information

Formula
LaTb(WN3)2
Alex-ID
agm017544233
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
336.87
ų
Cell a
7.5241
Å
Cell b
7.5241
Å
Cell c
6.5299
Å
α angle
72.82
°
β angle
107.18
°
γ angle
98.05
°

Composition

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

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.1984
eV/atom
Corrected total energy
-190.3303
eV
Raw total energy
-190.3303
eV

Electronic Structure

Indirect band gap
2.2552
eV
Direct band gap
2.2832
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

LaTb(WN3)2

Computed at

2025-01-02 19:24:43

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: agm017544233).

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 agm017544233
data_agm017544233
_cell_length_a     7.52412
_cell_length_b     7.52412
_cell_length_c     6.52987
_cell_angle_alpha  72.82417
_cell_angle_beta   107.17583
_cell_angle_gamma  98.05424
_cell_volume       336.86704
_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 0.09756 0.09756 0.75000 1.00000
  La2 La 0.90244 0.90244 0.25000 1.00000
  Tb1 Tb 0.70815 0.70815 0.75000 1.00000
  Tb2 Tb 0.29185 0.29185 0.25000 1.00000
  W1 W 0.20463 0.62272 0.78748 1.00000
  W2 W 0.62272 0.20463 0.71252 1.00000
  W3 W 0.79537 0.37728 0.21252 1.00000
  W4 W 0.37728 0.79537 0.28748 1.00000
  N1 N 0.99922 0.76929 0.66563 1.00000
  N2 N 0.76929 0.99922 0.83437 1.00000
  N3 N 0.00078 0.23071 0.33437 1.00000
  N4 N 0.23071 0.00078 0.16563 1.00000
  N5 N 0.12719 0.38006 0.85930 1.00000
  N6 N 0.38006 0.12719 0.64070 1.00000
  N7 N 0.87281 0.61994 0.14070 1.00000
  N8 N 0.61994 0.87281 0.35930 1.00000
  N9 N 0.35684 0.66244 0.57832 1.00000
  N10 N 0.66244 0.35684 0.92168 1.00000
  N11 N 0.64316 0.33756 0.42168 1.00000
  N12 N 0.33756 0.64316 0.07832 1.00000
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