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TmNb3V3N8

Alexandria ALEX

Alex-ID: agm045648176 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmNb3V3N8
Alex-ID
agm045648176
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.78
ų
Cell a
6.1145
Å
Cell b
6.1145
Å
Cell c
6.1145
Å
α angle
59.22
°
β angle
59.22
°
γ angle
59.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNb3V3N8
Tm
1.00 · 6.7%
Nb
3.00 · 20.0%
V
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3025
eV/atom
Formation energy
-1.0737
eV/atom
Corrected total energy
-141.7613
eV
Raw total energy
-141.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9456
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

TmNbN2 Nb5N6 Tm(NbN2)2 VN

Computed at

2024-08-15 01:41:56.013148

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: agm045648176).

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 agm045648176
data_agm045648176
_cell_length_a     6.11448
_cell_length_b     6.11448
_cell_length_c     6.11448
_cell_angle_alpha  59.22186
_cell_angle_beta   59.22186
_cell_angle_gamma  59.22186
_cell_volume       158.78002
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74350 0.74350 0.74350 1.00000
  N2 N 0.25650 0.25650 0.25650 1.00000
  N3 N 0.25822 0.73174 0.25822 1.00000
  N4 N 0.74178 0.26826 0.74178 1.00000
  N5 N 0.25822 0.25822 0.73174 1.00000
  N6 N 0.74178 0.74178 0.26826 1.00000
  N7 N 0.73174 0.25822 0.25822 1.00000
  N8 N 0.26826 0.74178 0.74178 1.00000
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