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TbWN2

Alexandria ALEX

Alex-ID: agm005803072 · Space group: Pnma (#62)

Basic Information

Formula
TbWN2
Alex-ID
agm005803072
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
196.09
ų
Cell a
3.2238
Å
Cell b
5.7453
Å
Cell c
10.5870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbWN2
Tb
4.00 · 25.0%
W
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2703
eV/atom
Corrected total energy
-154.2862
eV
Raw total energy
-154.2862
eV

Electronic Structure

Indirect band gap
0.1547
eV
Direct band gap
0.5853
eV
DOS at Fermi level
1.7811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7608_spg62

Decomposition

TbWN2

Computed at

2023-07-13 03:21:33.882431

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: agm005803072).

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 agm005803072
data_agm005803072
_cell_length_a     3.22376
_cell_length_b     5.74527
_cell_length_c     10.58700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.08610
_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 0.75000 0.07924 0.14508 1.00000
  Tb2 Tb 0.25000 0.92076 0.85492 1.00000
  Tb3 Tb 0.75000 0.57924 0.35492 1.00000
  Tb4 Tb 0.25000 0.42076 0.64508 1.00000
  W1 W 0.25000 0.56596 0.09510 1.00000
  W2 W 0.25000 0.06596 0.40490 1.00000
  W3 W 0.75000 0.43404 0.90490 1.00000
  W4 W 0.75000 0.93404 0.59510 1.00000
  N1 N 0.75000 0.25882 0.49214 1.00000
  N2 N 0.25000 0.74118 0.50786 1.00000
  N3 N 0.75000 0.75882 0.00786 1.00000
  N4 N 0.25000 0.24118 0.99214 1.00000
  N5 N 0.75000 0.16553 0.75023 1.00000
  N6 N 0.25000 0.33447 0.25023 1.00000
  N7 N 0.75000 0.66553 0.74977 1.00000
  N8 N 0.25000 0.83447 0.24976 1.00000
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