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Pa2VGeN5

Alexandria ALEX

Alex-ID: agm005149643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2VGeN5
Alex-ID
agm005149643
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
213.79
ų
Cell a
3.2252
Å
Cell b
7.0133
Å
Cell c
9.7119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2VGeN5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
-1.1806
eV/atom
Corrected total energy
-166.2415
eV
Raw total energy
-166.2415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
9.4070
Total magnetisation
3.0929
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa7N12 VN Ge Ge3N4

Computed at

2023-01-25 20:09:24.527589

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: agm005149643).

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 agm005149643
data_agm005149643
_cell_length_a     3.22519
_cell_length_b     7.01329
_cell_length_c     9.71193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.29320
_cell_volume       213.79046
_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 0.85706 0.71412 0.80426 1.00000
  Pa2 Pa 0.12001 0.24002 0.68259 1.00000
  Pa3 Pa 0.14294 0.28588 0.30426 1.00000
  Pa4 Pa 0.87999 0.75998 0.18259 1.00000
  V1 V 0.78476 0.56953 0.51087 1.00000
  V2 V 0.21524 0.43047 0.01087 1.00000
  Ge1 Ge 0.54828 0.09656 0.95723 1.00000
  Ge2 Ge 0.45172 0.90344 0.45723 1.00000
  N1 N 0.36455 0.72911 0.00475 1.00000
  N2 N 0.68444 0.36888 0.86899 1.00000
  N3 N 0.49422 0.98845 0.78205 1.00000
  N4 N 0.28736 0.57472 0.65648 1.00000
  N5 N 0.94708 0.89415 0.55675 1.00000
  N6 N 0.63545 0.27089 0.50475 1.00000
  N7 N 0.31556 0.63112 0.36899 1.00000
  N8 N 0.50578 0.01155 0.28205 1.00000
  N9 N 0.71264 0.42528 0.15648 1.00000
  N10 N 0.05292 0.10585 0.05675 1.00000
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