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Pa2VCuN5

Alexandria ALEX

Alex-ID: agm005158273 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2VCuN5
Alex-ID
agm005158273
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
208.65
ų
Cell a
3.2540
Å
Cell b
6.7636
Å
Cell c
9.7672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2VCuN5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
-1.1855
eV/atom
Corrected total energy
-165.4155
eV
Raw total energy
-165.4155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.8160
Total magnetisation
0.0053
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Pa7N12 VN N2 Cu

Computed at

2023-01-17 00:36:49.808109

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: agm005158273).

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 agm005158273
data_agm005158273
_cell_length_a     3.25398
_cell_length_b     6.76356
_cell_length_c     9.76718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.91915
_cell_volume       208.64892
_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 0.86308 0.72615 0.80434 1.00000
  Pa2 Pa 0.11694 0.23388 0.68892 1.00000
  Pa3 Pa 0.13692 0.27385 0.30434 1.00000
  Pa4 Pa 0.88306 0.76612 0.18892 1.00000
  V1 V 0.80699 0.61398 0.50837 1.00000
  V2 V 0.19301 0.38602 0.00837 1.00000
  Cu1 Cu 0.52405 0.04809 0.96660 1.00000
  Cu2 Cu 0.47595 0.95191 0.46660 1.00000
  N1 N 0.35702 0.71403 0.00765 1.00000
  N2 N 0.69603 0.39205 0.85934 1.00000
  N3 N 0.49388 0.98775 0.76985 1.00000
  N4 N 0.28757 0.57514 0.65551 1.00000
  N5 N 0.93843 0.87686 0.56339 1.00000
  N6 N 0.64298 0.28597 0.50765 1.00000
  N7 N 0.30397 0.60795 0.35934 1.00000
  N8 N 0.50612 0.01225 0.26985 1.00000
  N9 N 0.71243 0.42486 0.15551 1.00000
  N10 N 0.06157 0.12314 0.06339 1.00000
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