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ThV2N3

Alexandria ALEX

Alex-ID: agm034882177 · Space group: C2/c (#15)

Basic Information

Formula
ThV2N3
Alex-ID
agm034882177
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
144.80
ų
Cell a
5.5554
Å
Cell b
5.5554
Å
Cell c
5.3813
Å
α angle
83.35
°
β angle
83.35
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThV2N3
Th
2.00 · 16.7%
V
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3828
eV/atom
Formation energy
-1.1125
eV/atom
Corrected total energy
-112.3840
eV
Raw total energy
-112.3840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
7.9721
Total magnetisation
0.0501
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Th2VN3 VN

Computed at

2024-10-14 20:41:27.710596

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: agm034882177).

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 agm034882177
data_agm034882177
_cell_length_a     5.55540
_cell_length_b     5.55540
_cell_length_c     5.38132
_cell_angle_alpha  83.34949
_cell_angle_beta   83.34949
_cell_angle_gamma  116.63367
_cell_volume       144.80426
_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
  Th1 Th 0.41089 0.58911 0.75000 1.00000
  Th2 Th 0.58911 0.41089 0.25000 1.00000
  V1 V 0.04869 0.95131 0.75000 1.00000
  V2 V 0.78398 0.21602 0.75000 1.00000
  V3 V 0.95131 0.04869 0.25000 1.00000
  V4 V 0.21602 0.78398 0.25000 1.00000
  N1 N 0.88707 0.70287 0.50210 1.00000
  N2 N 0.70287 0.88707 0.00210 1.00000
  N3 N 0.50000 0.00000 0.50000 1.00000
  N4 N 0.11293 0.29713 0.49790 1.00000
  N5 N 0.00000 0.50000 0.00000 1.00000
  N6 N 0.29713 0.11293 0.99790 1.00000
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