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Np(CrN2)3

Alexandria ALEX

Alex-ID: agm017269210 · Space group: P2_1/m (#11)

Basic Information

Formula
Np(CrN2)3
Alex-ID
agm017269210
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.05
ų
Cell a
3.0480
Å
Cell b
8.2600
Å
Cell c
8.2822
Å
α angle
109.09
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(CrN2)3
Np
2.00 · 10.0%
Cr
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-191.0579
eV
Raw total energy
-191.0579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.2072
Total magnetisation
14.0579
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

CrN2 Np4N7 CrN

Computed at

2024-08-16 01:54:34.273698

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: agm017269210).

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 agm017269210
data_agm017269210
_cell_length_a     3.04801
_cell_length_b     8.25998
_cell_length_c     8.28217
_cell_angle_alpha  109.08958
_cell_angle_beta   89.99074
_cell_angle_gamma  90.01462
_cell_volume       197.04906
_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 0.75012 0.43037 0.29340 1.00000
  Np2 Np 0.24988 0.56963 0.70660 1.00000
  Cr1 Cr 0.75029 0.04195 0.15089 1.00000
  Cr2 Cr 0.24971 0.95805 0.84911 1.00000
  Cr3 Cr 0.74969 0.83182 0.49391 1.00000
  Cr4 Cr 0.25031 0.16818 0.50609 1.00000
  Cr5 Cr 0.74965 0.33137 0.89575 1.00000
  Cr6 Cr 0.25035 0.66863 0.10425 1.00000
  N1 N 0.75012 0.03219 0.39818 1.00000
  N2 N 0.24988 0.96781 0.60182 1.00000
  N3 N 0.74994 0.57575 0.91266 1.00000
  N4 N 0.25006 0.42425 0.08734 1.00000
  N5 N 0.74997 0.11259 0.94349 1.00000
  N6 N 0.25003 0.88741 0.05651 1.00000
  N7 N 0.74977 0.78953 0.73683 1.00000
  N8 N 0.25023 0.21047 0.26317 1.00000
  N9 N 0.74988 0.38454 0.54583 1.00000
  N10 N 0.25012 0.61546 0.45417 1.00000
  N11 N 0.75019 0.71750 0.24910 1.00000
  N12 N 0.24981 0.28250 0.75090 1.00000
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