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Th3Pa(VN2)4

Alexandria ALEX

Alex-ID: agm047643343 · Space group: R-3m (#166)

Basic Information

Formula
Th3Pa(VN2)4
Alex-ID
agm047643343
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.22
ų
Cell a
6.4865
Å
Cell b
6.4865
Å
Cell c
6.4523
Å
α angle
62.42
°
β angle
62.42
°
γ angle
63.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Pa(VN2)4
Th
3.00 · 18.8%
Pa
1.00 · 6.3%
V
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3074
eV/atom
Formation energy
-1.2742
eV/atom
Corrected total energy
-152.2476
eV
Raw total energy
-152.2476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
9.1991
Total magnetisation
0.5473
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th2VN3 Pa2N3 V2N VN

Computed at

2024-10-15 08:51:48.607489

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: agm047643343).

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 agm047643343
data_agm047643343
_cell_length_a     6.48652
_cell_length_b     6.48652
_cell_length_c     6.45233
_cell_angle_alpha  62.42492
_cell_angle_beta   62.42492
_cell_angle_gamma  63.06334
_cell_volume       203.22300
_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 0.55514 0.05467 0.51527 1.00000
  Th2 Th 0.55582 0.55582 0.01689 1.00000
  Th3 Th 0.05467 0.55514 0.51527 1.00000
  Pa1 Pa 0.05412 0.05412 0.01372 1.00000
  V1 V 0.55327 0.55327 0.52087 1.00000
  V2 V 0.55298 0.05669 0.01554 1.00000
  V3 V 0.05669 0.55298 0.01554 1.00000
  V4 V 0.05612 0.05612 0.51019 1.00000
  N1 N 0.31206 0.31206 0.78987 1.00000
  N2 N 0.31188 0.82851 0.27366 1.00000
  N3 N 0.29199 0.29199 0.24996 1.00000
  N4 N 0.82851 0.31188 0.27366 1.00000
  N5 N 0.28253 0.79637 0.75768 1.00000
  N6 N 0.81930 0.81930 0.77837 1.00000
  N7 N 0.79637 0.28253 0.75768 1.00000
  N8 N 0.79668 0.79668 0.24208 1.00000
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