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Zr3Pa(VN3)2

Alexandria ALEX

Alex-ID: agm050056977 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Pa(VN3)2
Alex-ID
agm050056977
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.81
ų
Cell a
5.6107
Å
Cell b
5.6107
Å
Cell c
5.5620
Å
α angle
80.43
°
β angle
80.43
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Pa(VN3)2
Zr
3.00 · 25.0%
Pa
1.00 · 8.3%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-1.5471
eV/atom
Corrected total energy
-119.6598
eV
Raw total energy
-119.6598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.2519
Total magnetisation
3.0507
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Pa2N3 V2N ZrN VN

Computed at

2024-10-15 04:14:33.464820

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: agm050056977).

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 agm050056977
data_agm050056977
_cell_length_a     5.61072
_cell_length_b     5.61072
_cell_length_c     5.56204
_cell_angle_alpha  80.42564
_cell_angle_beta   80.42564
_cell_angle_gamma  120.11273
_cell_volume       142.80676
_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
  Zr1 Zr 0.82766 0.17234 0.50000 1.00000
  Zr2 Zr 0.17234 0.82766 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66775 0.33225 0.00000 1.00000
  V2 V 0.33225 0.66775 0.00000 1.00000
  N1 N 0.57337 0.91958 0.24283 1.00000
  N2 N 0.73389 0.73389 0.76072 1.00000
  N3 N 0.42663 0.08042 0.75717 1.00000
  N4 N 0.91958 0.57337 0.24283 1.00000
  N5 N 0.26611 0.26611 0.23928 1.00000
  N6 N 0.08042 0.42663 0.75717 1.00000
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