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Tm3Nb3VN8

Alexandria ALEX

Alex-ID: agm044706273 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Nb3VN8
Alex-ID
agm044706273
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.00
ų
Cell a
6.3495
Å
Cell b
6.3495
Å
Cell c
6.3495
Å
α angle
60.73
°
β angle
60.73
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Nb3VN8
Tm
3.00 · 20.0%
Nb
3.00 · 20.0%
V
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-1.4650
eV/atom
Corrected total energy
-138.3372
eV
Raw total energy
-138.3372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3131
Total magnetisation
1.3291
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

TmNbN2 Tm(NbN2)2 TmN VN

Computed at

2024-10-15 08:17:49.609446

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: agm044706273).

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 agm044706273
data_agm044706273
_cell_length_a     6.34954
_cell_length_b     6.34954
_cell_length_c     6.34954
_cell_angle_alpha  60.73067
_cell_angle_beta   60.73067
_cell_angle_gamma  60.73067
_cell_volume       183.99875
_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 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75448 0.75448 0.75448 1.00000
  N2 N 0.24552 0.24552 0.24552 1.00000
  N3 N 0.78239 0.23404 0.23404 1.00000
  N4 N 0.21761 0.76596 0.76596 1.00000
  N5 N 0.23404 0.78239 0.23404 1.00000
  N6 N 0.76596 0.21761 0.76596 1.00000
  N7 N 0.23404 0.23404 0.78239 1.00000
  N8 N 0.76596 0.76596 0.21761 1.00000
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