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TbSc(WN3)2

Alexandria ALEX

Alex-ID: agm059497933 · Space group: C2/c (#15)

Basic Information

Formula
TbSc(WN3)2
Alex-ID
agm059497933
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
288.42
ų
Cell a
7.1626
Å
Cell b
7.1626
Å
Cell c
6.0605
Å
α angle
74.80
°
β angle
74.80
°
γ angle
81.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc(WN3)2
Tb
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
-1.2124
eV/atom
Corrected total energy
-193.4187
eV
Raw total energy
-193.4187
eV

Electronic Structure

Indirect band gap
2.0387
eV
Direct band gap
2.3396
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

TbSc(WN3)2

Computed at

2024-11-08 02:45:26.970034

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: agm059497933).

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 agm059497933
data_agm059497933
_cell_length_a     7.16258
_cell_length_b     7.16258
_cell_length_c     6.06053
_cell_angle_alpha  74.79790
_cell_angle_beta   74.79790
_cell_angle_gamma  81.34546
_cell_volume       288.42481
_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 0.29417 0.70583 0.75000 1.00000
  Tb2 Tb 0.70583 0.29417 0.25000 1.00000
  Sc1 Sc 0.91605 0.08395 0.75000 1.00000
  Sc2 Sc 0.08395 0.91605 0.25000 1.00000
  W1 W 0.38222 0.19385 0.75173 1.00000
  W2 W 0.80615 0.61778 0.74827 1.00000
  W3 W 0.61778 0.80615 0.24827 1.00000
  W4 W 0.19385 0.38222 0.25173 1.00000
  N1 N 0.20885 0.99956 0.86002 1.00000
  N2 N 0.00044 0.79115 0.63998 1.00000
  N3 N 0.79115 0.00044 0.13998 1.00000
  N4 N 0.99956 0.20885 0.36002 1.00000
  N5 N 0.63183 0.09630 0.67787 1.00000
  N6 N 0.90370 0.36817 0.82213 1.00000
  N7 N 0.36817 0.90370 0.32213 1.00000
  N8 N 0.09630 0.63183 0.17787 1.00000
  N9 N 0.36091 0.36288 0.95889 1.00000
  N10 N 0.63712 0.63909 0.54111 1.00000
  N11 N 0.63909 0.63712 0.04111 1.00000
  N12 N 0.36288 0.36091 0.45889 1.00000
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