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Pa2VCrN5

Alexandria ALEX

Alex-ID: agm005164121 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2VCrN5
Alex-ID
agm005164121
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
206.43
ų
Cell a
3.3000
Å
Cell b
6.6555
Å
Cell c
9.7017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2VCrN5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-1.4507
eV/atom
Corrected total energy
-181.1168
eV
Raw total energy
-181.1168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
7.5296
Total magnetisation
0.6430
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pa7N12 Cr2N VN CrN

Computed at

2023-01-17 00:32:35.929460

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: agm005164121).

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 agm005164121
data_agm005164121
_cell_length_a     3.30003
_cell_length_b     6.65554
_cell_length_c     9.70165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.35423
_cell_volume       206.43005
_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 0.85598 0.71197 0.80212 1.00000
  Pa2 Pa 0.11234 0.22467 0.67875 1.00000
  Pa3 Pa 0.14402 0.28803 0.30212 1.00000
  Pa4 Pa 0.88766 0.77533 0.17875 1.00000
  V1 V 0.54773 0.09546 0.96486 1.00000
  V2 V 0.45227 0.90454 0.46486 1.00000
  Cr1 Cr 0.79550 0.59100 0.50563 1.00000
  Cr2 Cr 0.20450 0.40900 0.00563 1.00000
  N1 N 0.36929 0.73859 0.00102 1.00000
  N2 N 0.68619 0.37237 0.87326 1.00000
  N3 N 0.49553 0.99106 0.78085 1.00000
  N4 N 0.28529 0.57058 0.65508 1.00000
  N5 N 0.94428 0.88856 0.56239 1.00000
  N6 N 0.63071 0.26141 0.50102 1.00000
  N7 N 0.31381 0.62763 0.37326 1.00000
  N8 N 0.50447 0.00894 0.28085 1.00000
  N9 N 0.71471 0.42942 0.15508 1.00000
  N10 N 0.05572 0.11144 0.06239 1.00000
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