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YV(PN3)2

Alexandria ALEX

Alex-ID: agm017166098 · Space group: C2/c (#15)

Basic Information

Formula
YV(PN3)2
Alex-ID
agm017166098
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
215.06
ų
Cell a
6.5339
Å
Cell b
6.5339
Å
Cell c
5.2787
Å
α angle
78.10
°
β angle
101.90
°
γ angle
96.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YV(PN3)2
Y
2.00 · 10.0%
V
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0575
eV/atom
Corrected total energy
-169.3824
eV
Raw total energy
-169.3824
eV

Electronic Structure

Indirect band gap
1.0021
eV
Direct band gap
1.0021
eV
DOS at Fermi level
-0.0072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

YV(PN3)2

Computed at

2025-03-29 17:24:05

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: agm017166098).

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 agm017166098
data_agm017166098
_cell_length_a     6.53390
_cell_length_b     6.53390
_cell_length_c     5.27866
_cell_angle_alpha  78.09714
_cell_angle_beta   101.90286
_cell_angle_gamma  96.89476
_cell_volume       215.06122
_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
  Y1 Y 0.18572 0.18572 0.25000 1.00000
  Y2 Y 0.81428 0.81428 0.75000 1.00000
  V1 V 0.61513 0.61513 0.25000 1.00000
  V2 V 0.38487 0.38487 0.75000 1.00000
  P1 P 0.86959 0.30444 0.71776 1.00000
  P2 P 0.30444 0.86959 0.78224 1.00000
  P3 P 0.13041 0.69556 0.28224 1.00000
  P4 P 0.69556 0.13041 0.21776 1.00000
  N1 N 0.61342 0.88133 0.30348 1.00000
  N2 N 0.88133 0.61342 0.19652 1.00000
  N3 N 0.38658 0.11867 0.69652 1.00000
  N4 N 0.11867 0.38658 0.80348 1.00000
  N5 N 0.86628 0.16499 0.48947 1.00000
  N6 N 0.16499 0.86628 0.01053 1.00000
  N7 N 0.13372 0.83501 0.51053 1.00000
  N8 N 0.83501 0.13372 0.98947 1.00000
  N9 N 0.52339 0.30308 0.12933 1.00000
  N10 N 0.30308 0.52339 0.37067 1.00000
  N11 N 0.47661 0.69692 0.87067 1.00000
  N12 N 0.69692 0.47661 0.62933 1.00000
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