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TbWN3

Alexandria ALEX

Alex-ID: agm015506741 · Space group: C2/c (#15)

Basic Information

Formula
TbWN3
Alex-ID
agm015506741
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.69
ų
Cell a
7.3775
Å
Cell b
7.3775
Å
Cell c
6.3168
Å
α angle
73.63
°
β angle
73.63
°
γ angle
81.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbWN3
Tb
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.2278
eV/atom
Corrected total energy
-190.3286
eV
Raw total energy
-190.3286
eV

Electronic Structure

Indirect band gap
2.2285
eV
Direct band gap
2.4688
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_59_spg15

Decomposition

TbWN3

Computed at

2024-09-05 02:06:15.925259

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: agm015506741).

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 agm015506741
data_agm015506741
_cell_length_a     7.37746
_cell_length_b     7.37746
_cell_length_c     6.31683
_cell_angle_alpha  73.62779
_cell_angle_beta   73.62779
_cell_angle_gamma  81.67511
_cell_volume       315.69022
_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
  Tb1 Tb 0.90950 0.09050 0.25000 1.00000
  Tb2 Tb 0.09050 0.90950 0.75000 1.00000
  Tb3 Tb 0.29058 0.70942 0.25000 1.00000
  Tb4 Tb 0.70942 0.29058 0.75000 1.00000
  W1 W 0.79886 0.62002 0.27238 1.00000
  W2 W 0.37998 0.20114 0.22762 1.00000
  W3 W 0.20114 0.37998 0.72762 1.00000
  W4 W 0.62002 0.79886 0.77238 1.00000
  N1 N 0.99870 0.77978 0.15451 1.00000
  N2 N 0.22022 0.00130 0.34549 1.00000
  N3 N 0.00130 0.22022 0.84549 1.00000
  N4 N 0.77978 0.99870 0.65451 1.00000
  N5 N 0.88659 0.37534 0.34204 1.00000
  N6 N 0.62466 0.11341 0.15796 1.00000
  N7 N 0.11341 0.62466 0.65796 1.00000
  N8 N 0.37534 0.88659 0.84204 1.00000
  N9 N 0.63695 0.65325 0.06651 1.00000
  N10 N 0.34675 0.36305 0.43349 1.00000
  N11 N 0.36305 0.34675 0.93349 1.00000
  N12 N 0.65325 0.63695 0.56651 1.00000
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