Navigation

HEAS Data Platform · Materials Science Database

Tb4ThNb3N8

Alexandria ALEX

Alex-ID: agm044505239 · Space group: R-3m (#166)

Basic Information

Formula
Tb4ThNb3N8
Alex-ID
agm044505239
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.51
ų
Cell a
6.7481
Å
Cell b
6.7481
Å
Cell c
6.7481
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ThNb3N8
Tb
4.00 · 25.0%
Th
1.00 · 6.3%
Nb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-1.5177
eV/atom
Corrected total energy
-144.0643
eV
Raw total energy
-144.0643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

TbNbN2 ThNbN2 TbN

Computed at

2024-10-15 13:16:03.489814

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: agm044505239).

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 agm044505239
data_agm044505239
_cell_length_a     6.74806
_cell_length_b     6.74806
_cell_length_c     6.74806
_cell_angle_alpha  59.84305
_cell_angle_beta   59.84305
_cell_angle_gamma  59.84305
_cell_volume       216.50710
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.25248 0.25248 0.72815 1.00000
  N2 N 0.25248 0.72815 0.25248 1.00000
  N3 N 0.25746 0.25746 0.25746 1.00000
  N4 N 0.72815 0.25248 0.25248 1.00000
  N5 N 0.27185 0.74752 0.74752 1.00000
  N6 N 0.74254 0.74254 0.74254 1.00000
  N7 N 0.74752 0.27185 0.74752 1.00000
  N8 N 0.74752 0.74752 0.27185 1.00000
Get direct link