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Pa2V3CrN6

Alexandria ALEX

Alex-ID: agm036001078 · Space group: C2/m (#12)

Basic Information

Formula
Pa2V3CrN6
Alex-ID
agm036001078
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.36
ų
Cell a
7.1503
Å
Cell b
7.1503
Å
Cell c
6.0323
Å
α angle
89.79
°
β angle
89.79
°
γ angle
25.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2V3CrN6
Pa
2.00 · 16.7%
V
3.00 · 25.0%
Cr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-1.3537
eV/atom
Corrected total energy
-119.9362
eV
Raw total energy
-119.9362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.0182
Total magnetisation
1.4968
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

Pa2N3 VN Cr

Computed at

2024-10-15 04:50:06.589919

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: agm036001078).

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 agm036001078
data_agm036001078
_cell_length_a     7.15032
_cell_length_b     7.15032
_cell_length_c     6.03228
_cell_angle_alpha  89.79053
_cell_angle_beta   89.79053
_cell_angle_gamma  25.00312
_cell_volume       130.35502
_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
  Pa1 Pa 0.18269 0.18269 0.74730 1.00000
  Pa2 Pa 0.81731 0.81731 0.25270 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.12243 0.12243 0.24784 1.00000
  V3 V 0.87757 0.87757 0.75216 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65109 0.65109 0.03162 1.00000
  N2 N 0.34797 0.34797 0.53595 1.00000
  N3 N 0.34891 0.34891 0.96838 1.00000
  N4 N 0.98537 0.98537 0.24769 1.00000
  N5 N 0.01463 0.01463 0.75231 1.00000
  N6 N 0.65203 0.65203 0.46405 1.00000
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