Navigation

HEAS Data Platform · Materials Science Database

TmNb4Pb3N8

Alexandria ALEX

Alex-ID: agm047352837 · Space group: R-3m (#166)

Basic Information

Formula
TmNb4Pb3N8
Alex-ID
agm047352837
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.46
ų
Cell a
7.6183
Å
Cell b
7.6183
Å
Cell c
7.6183
Å
α angle
49.16
°
β angle
49.16
°
γ angle
49.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNb4Pb3N8
Tm
1.00 · 6.3%
Nb
4.00 · 25.0%
Pb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3976
eV/atom
Formation energy
-0.5689
eV/atom
Corrected total energy
-128.5971
eV
Raw total energy
-128.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nb5N6 Tm(NbN2)2 Pb PbN2

Computed at

2024-10-15 13:32:31.793446

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: agm047352837).

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 agm047352837
data_agm047352837
_cell_length_a     7.61829
_cell_length_b     7.61829
_cell_length_c     7.61829
_cell_angle_alpha  49.16200
_cell_angle_beta   49.16200
_cell_angle_gamma  49.16200
_cell_volume       232.46089
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.77677 0.77677 0.27785 1.00000
  N2 N 0.77677 0.27785 0.77677 1.00000
  N3 N 0.71916 0.71916 0.71916 1.00000
  N4 N 0.27785 0.77677 0.77677 1.00000
  N5 N 0.72215 0.22323 0.22323 1.00000
  N6 N 0.28084 0.28084 0.28084 1.00000
  N7 N 0.22323 0.72215 0.22323 1.00000
  N8 N 0.22323 0.22323 0.72215 1.00000
Get direct link