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Ta3V2SnN6

Alexandria ALEX

Alex-ID: agm047665285 · Space group: C2/m (#12)

Basic Information

Formula
Ta3V2SnN6
Alex-ID
agm047665285
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.11
ų
Cell a
5.2772
Å
Cell b
5.2772
Å
Cell c
5.3230
Å
α angle
81.39
°
β angle
81.39
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3V2SnN6
Ta
3.00 · 25.0%
V
2.00 · 16.7%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5385
eV/atom
Formation energy
-0.6845
eV/atom
Corrected total energy
-113.7270
eV
Raw total energy
-113.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5962
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ta5N6 Ta3N5 VN Sn

Computed at

2024-08-14 22:32:19.901056

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: agm047665285).

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 agm047665285
data_agm047665285
_cell_length_a     5.27720
_cell_length_b     5.27720
_cell_length_c     5.32295
_cell_angle_alpha  81.39465
_cell_angle_beta   81.39465
_cell_angle_gamma  116.56136
_cell_volume       127.10949
_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
  Ta1 Ta 0.81045 0.18955 0.50000 1.00000
  Ta2 Ta 0.18955 0.81045 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  V1 V 0.64045 0.35955 0.00000 1.00000
  V2 V 0.35955 0.64045 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.59633 0.93442 0.23013 1.00000
  N2 N 0.77159 0.77159 0.73293 1.00000
  N3 N 0.40367 0.06558 0.76987 1.00000
  N4 N 0.93442 0.59633 0.23013 1.00000
  N5 N 0.22841 0.22841 0.26707 1.00000
  N6 N 0.06558 0.40367 0.76987 1.00000
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