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Pa2VMoN5

Alexandria ALEX

Alex-ID: agm005163348 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2VMoN5
Alex-ID
agm005163348
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
212.75
ų
Cell a
3.3065
Å
Cell b
6.7009
Å
Cell c
9.9085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2VMoN5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-1.4517
eV/atom
Corrected total energy
-183.5498
eV
Raw total energy
-183.5498
eV

Electronic Structure

Indirect band gap
0.0381
eV
Direct band gap
0.1730
eV
DOS at Fermi level
6.5248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa7N12 VN Mo2N MoN

Computed at

2023-01-17 00:37:35.100384

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: agm005163348).

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 agm005163348
data_agm005163348
_cell_length_a     3.30655
_cell_length_b     6.70089
_cell_length_c     9.90848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.28376
_cell_volume       212.75330
_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 0.85552 0.71104 0.80337 1.00000
  Pa2 Pa 0.10994 0.21988 0.68124 1.00000
  Pa3 Pa 0.14448 0.28896 0.30337 1.00000
  Pa4 Pa 0.89006 0.78012 0.18124 1.00000
  V1 V 0.54055 0.08109 0.96344 1.00000
  V2 V 0.45945 0.91891 0.46344 1.00000
  Mo1 Mo 0.79923 0.59845 0.50158 1.00000
  Mo2 Mo 0.20077 0.40155 0.00158 1.00000
  N1 N 0.37150 0.74299 0.00393 1.00000
  N2 N 0.68184 0.36369 0.86309 1.00000
  N3 N 0.48938 0.97876 0.78163 1.00000
  N4 N 0.28381 0.56762 0.65954 1.00000
  N5 N 0.95050 0.90101 0.56617 1.00000
  N6 N 0.62850 0.25701 0.50393 1.00000
  N7 N 0.31816 0.63631 0.36309 1.00000
  N8 N 0.51062 0.02124 0.28163 1.00000
  N9 N 0.71619 0.43238 0.15954 1.00000
  N10 N 0.04950 0.09899 0.06617 1.00000
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