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Tb2Nb3NiN6

Alexandria ALEX

Alex-ID: agm030253213 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nb3NiN6
Alex-ID
agm030253213
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.25
ų
Cell a
7.4176
Å
Cell b
7.4176
Å
Cell c
6.5161
Å
α angle
73.16
°
β angle
73.16
°
γ angle
24.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nb3NiN6
Tb
2.00 · 16.7%
Nb
3.00 · 25.0%
Ni
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-1.1495
eV/atom
Corrected total energy
-106.7664
eV
Raw total energy
-106.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
5.9258
Total magnetisation
1.1591
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbNbN2 Tb(NbN2)2 Ni

Computed at

2024-10-15 03:41:41.586859

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: agm030253213).

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 agm030253213
data_agm030253213
_cell_length_a     7.41758
_cell_length_b     7.41758
_cell_length_c     6.51610
_cell_angle_alpha  73.15909
_cell_angle_beta   73.15909
_cell_angle_gamma  24.91714
_cell_volume       144.24504
_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 0.15741 0.15741 0.19200 1.00000
  Tb2 Tb 0.84259 0.84259 0.80800 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.15654 0.15654 0.68917 1.00000
  Nb3 Nb 0.84346 0.84346 0.31083 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  N1 N 0.67209 0.67209 0.44747 1.00000
  N2 N 0.33455 0.33455 0.08746 1.00000
  N3 N 0.32791 0.32791 0.55253 1.00000
  N4 N 0.00961 0.00961 0.74827 1.00000
  N5 N 0.99039 0.99039 0.25173 1.00000
  N6 N 0.66545 0.66545 0.91254 1.00000
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