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TmV3N4

Alexandria ALEX

Alex-ID: agm047205960 · Space group: P2/c (#13)

Basic Information

Formula
TmV3N4
Alex-ID
agm047205960
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
161.90
ų
Cell a
6.2399
Å
Cell b
5.1614
Å
Cell c
5.2949
Å
α angle
71.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmV3N4
Tm
2.00 · 12.5%
V
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-1.2918
eV/atom
Corrected total energy
-147.9431
eV
Raw total energy
-147.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.9344
Total magnetisation
1.9782
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

VN TmN

Computed at

2024-10-14 22:47:20.583075

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: agm047205960).

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 agm047205960
data_agm047205960
_cell_length_a     6.23989
_cell_length_b     5.16140
_cell_length_c     5.29494
_cell_angle_alpha  71.69156
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.89930
_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 0.87218 0.00000 0.75000 1.00000
  Tm2 Tm 0.12782 0.00000 0.25000 1.00000
  V1 V 0.37075 0.00000 0.75000 1.00000
  V2 V 0.62925 0.00000 0.25000 1.00000
  V3 V 0.60681 0.50000 0.75000 1.00000
  V4 V 0.18703 0.50000 0.75000 1.00000
  V5 V 0.39319 0.50000 0.25000 1.00000
  V6 V 0.81297 0.50000 0.25000 1.00000
  N1 N 0.60649 0.74819 0.00087 1.00000
  N2 N 0.85719 0.72585 0.49049 1.00000
  N3 N 0.39351 0.74819 0.50087 1.00000
  N4 N 0.14281 0.72585 0.99049 1.00000
  N5 N 0.85719 0.27415 0.00951 1.00000
  N6 N 0.60649 0.25181 0.49913 1.00000
  N7 N 0.14281 0.27415 0.50951 1.00000
  N8 N 0.39351 0.25181 0.99913 1.00000
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