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Tb3(TaN3)2

Alexandria ALEX

Alex-ID: agm002164151 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(TaN3)2
Alex-ID
agm002164151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.01
ų
Cell a
4.0201
Å
Cell b
4.0201
Å
Cell c
10.0193
Å
α angle
101.82
°
β angle
101.82
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TaN3)2
N
6.00 · 54.5%
Tb
3.00 · 27.3%
Ta
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-1.5744
eV/atom
Corrected total energy
-102.6350
eV
Raw total energy
-102.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Tb(TaN2)2 TbN

Computed at

2023-03-26 11:01:23.713580

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: agm002164151).

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 agm002164151
data_agm002164151
_cell_length_a     4.02011
_cell_length_b     4.02011
_cell_length_c     10.01926
_cell_angle_alpha  101.81670
_cell_angle_beta   101.81670
_cell_angle_gamma  89.76502
_cell_volume       155.01255
_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
  N1 N 0.58878 0.08335 0.16498 1.00000
  N2 N 0.08335 0.58878 0.16498 1.00000
  N3 N 0.41122 0.91665 0.83502 1.00000
  N4 N 0.91665 0.41122 0.83502 1.00000
  N5 N 0.72774 0.72774 0.40296 1.00000
  N6 N 0.27226 0.27226 0.59704 1.00000
  Tb1 Tb 0.15155 0.15155 0.36061 1.00000
  Tb2 Tb 0.84845 0.84845 0.63939 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.59587 0.59587 0.20047 1.00000
  Ta2 Ta 0.40413 0.40413 0.79953 1.00000
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