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TbTa3(NbN3)2

Alexandria ALEX

Alex-ID: agm044889490 · Space group: C2/m (#12)

Basic Information

Formula
TbTa3(NbN3)2
Alex-ID
agm044889490
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.79
ų
Cell a
5.4842
Å
Cell b
5.4842
Å
Cell c
5.4789
Å
α angle
80.78
°
β angle
80.78
°
γ angle
118.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTa3(NbN3)2
Tb
1.00 · 8.3%
Ta
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
-1.2197
eV/atom
Corrected total energy
-122.6805
eV
Raw total energy
-122.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
5.2066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TbTaN2 TaN NbN

Computed at

2024-10-22 15:00:08.014780

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: agm044889490).

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 agm044889490
data_agm044889490
_cell_length_a     5.48419
_cell_length_b     5.48419
_cell_length_c     5.47892
_cell_angle_alpha  80.78370
_cell_angle_beta   80.78370
_cell_angle_gamma  118.32911
_cell_volume       137.78782
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.82068 0.17932 0.50000 1.00000
  Ta2 Ta 0.17932 0.82068 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.65226 0.34774 0.00000 1.00000
  Nb2 Nb 0.34774 0.65226 0.00000 1.00000
  N1 N 0.57530 0.92125 0.26156 1.00000
  N2 N 0.76302 0.76302 0.71639 1.00000
  N3 N 0.42470 0.07875 0.73844 1.00000
  N4 N 0.92125 0.57530 0.26156 1.00000
  N5 N 0.23698 0.23698 0.28361 1.00000
  N6 N 0.07875 0.42470 0.73844 1.00000
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