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Np2VMoN5

Alexandria ALEX

Alex-ID: agm005163345 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np2VMoN5
Alex-ID
agm005163345
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
204.28
ų
Cell a
3.2019
Å
Cell b
6.6340
Å
Cell c
9.9099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2VMoN5
Np
4.00 · 22.2%
V
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-1.1525
eV/atom
Corrected total energy
-191.9324
eV
Raw total energy
-191.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
23.6017
Total magnetisation
0.1417
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Mo15N16 Np7N12 NpMoN2 VN

Computed at

2023-01-17 00:58:47.775784

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: agm005163345).

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 agm005163345
data_agm005163345
_cell_length_a     3.20191
_cell_length_b     6.63404
_cell_length_c     9.90992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.96469
_cell_volume       204.28079
_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
  Np1 Np 0.85271 0.70542 0.80203 1.00000
  Np2 Np 0.10678 0.21357 0.68368 1.00000
  Np3 Np 0.14729 0.29458 0.30203 1.00000
  Np4 Np 0.89322 0.78643 0.18368 1.00000
  V1 V 0.53273 0.06547 0.96209 1.00000
  V2 V 0.46727 0.93453 0.46209 1.00000
  Mo1 Mo 0.79120 0.58239 0.50736 1.00000
  Mo2 Mo 0.20880 0.41761 0.00736 1.00000
  N1 N 0.37403 0.74807 0.00219 1.00000
  N2 N 0.67918 0.35837 0.86420 1.00000
  N3 N 0.48715 0.97430 0.78101 1.00000
  N4 N 0.28097 0.56194 0.65834 1.00000
  N5 N 0.94839 0.89677 0.56308 1.00000
  N6 N 0.62597 0.25193 0.50219 1.00000
  N7 N 0.32082 0.64163 0.36420 1.00000
  N8 N 0.51285 0.02570 0.28101 1.00000
  N9 N 0.71903 0.43806 0.15834 1.00000
  N10 N 0.05161 0.10323 0.06308 1.00000
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