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NpCr3(MoN3)2

Alexandria ALEX

Alex-ID: agm033400407 · Space group: C2/m (#12)

Basic Information

Formula
NpCr3(MoN3)2
Alex-ID
agm033400407
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.93
ų
Cell a
6.8770
Å
Cell b
6.8770
Å
Cell c
6.1980
Å
α angle
75.99
°
β angle
75.99
°
γ angle
25.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr3(MoN3)2
Np
1.00 · 8.3%
Cr
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.6449
eV/atom
Corrected total energy
-118.9271
eV
Raw total energy
-118.9271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.8302
Total magnetisation
4.8923
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CrN NpMoN2 MoN

Computed at

2024-08-14 18:17:45.001204

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: agm033400407).

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 agm033400407
data_agm033400407
_cell_length_a     6.87701
_cell_length_b     6.87701
_cell_length_c     6.19798
_cell_angle_alpha  75.99286
_cell_angle_beta   75.99286
_cell_angle_gamma  25.42822
_cell_volume       121.92506
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16714 0.16714 0.15896 1.00000
  Cr3 Cr 0.83286 0.83286 0.84104 1.00000
  Mo1 Mo 0.17620 0.17620 0.63980 1.00000
  Mo2 Mo 0.82380 0.82380 0.36020 1.00000
  N1 N 0.67733 0.67733 0.91107 1.00000
  N2 N 0.33929 0.33929 0.60621 1.00000
  N3 N 0.32267 0.32267 0.08893 1.00000
  N4 N 0.99938 0.99938 0.27872 1.00000
  N5 N 0.00062 0.00062 0.72128 1.00000
  N6 N 0.66071 0.66071 0.39379 1.00000
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