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Zr2V3PbN6

Alexandria ALEX

Alex-ID: agm034209692 · Space group: C2/m (#12)

Basic Information

Formula
Zr2V3PbN6
Alex-ID
agm034209692
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.60
ų
Cell a
7.0942
Å
Cell b
7.0942
Å
Cell c
6.4705
Å
α angle
77.44
°
β angle
77.44
°
γ angle
25.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2V3PbN6
Zr
2.00 · 16.7%
V
3.00 · 25.0%
Pb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4506
eV/atom
Formation energy
-0.8875
eV/atom
Corrected total energy
-106.5257
eV
Raw total energy
-106.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.1297
Total magnetisation
1.3912
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Zr3N4 VN Pb PbN2

Computed at

2024-10-15 13:12:22.534884

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: agm034209692).

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 agm034209692
data_agm034209692
_cell_length_a     7.09424
_cell_length_b     7.09424
_cell_length_c     6.47048
_cell_angle_alpha  77.43803
_cell_angle_beta   77.43803
_cell_angle_gamma  25.48622
_cell_volume       136.59639
_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 0.16938 0.16938 0.16277 1.00000
  Zr2 Zr 0.83062 0.83062 0.83723 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.16833 0.16833 0.69343 1.00000
  V3 V 0.83167 0.83167 0.30657 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.68404 0.68404 0.41947 1.00000
  N2 N 0.33950 0.33950 0.09133 1.00000
  N3 N 0.31596 0.31596 0.58053 1.00000
  N4 N 0.00133 0.00133 0.79384 1.00000
  N5 N 0.99867 0.99867 0.20616 1.00000
  N6 N 0.66050 0.66050 0.90867 1.00000
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