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Y2Np(CrN2)3

Alexandria ALEX

Alex-ID: agm034022643 · Space group: C2/m (#12)

Basic Information

Formula
Y2Np(CrN2)3
Alex-ID
agm034022643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.89
ų
Cell a
7.0449
Å
Cell b
7.0449
Å
Cell c
6.3034
Å
α angle
79.99
°
β angle
79.99
°
γ angle
26.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np(CrN2)3
Y
2.00 · 16.7%
Np
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-1.0730
eV/atom
Corrected total energy
-115.3283
eV
Raw total energy
-115.3283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.2530
Total magnetisation
9.9747
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NpCrN2 YN CrN

Computed at

2024-08-14 18:35:47.001448

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: agm034022643).

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 agm034022643
data_agm034022643
_cell_length_a     7.04494
_cell_length_b     7.04494
_cell_length_c     6.30340
_cell_angle_alpha  79.99437
_cell_angle_beta   79.99437
_cell_angle_gamma  26.61278
_cell_volume       137.89007
_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
  Y1 Y 0.83226 0.83226 0.33795 1.00000
  Y2 Y 0.16774 0.16774 0.66205 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.83409 0.83409 0.83102 1.00000
  Cr3 Cr 0.16591 0.16591 0.16898 1.00000
  N1 N 0.33076 0.33076 0.05876 1.00000
  N2 N 0.65826 0.65826 0.39419 1.00000
  N3 N 0.66924 0.66924 0.94124 1.00000
  N4 N 0.99025 0.99025 0.73422 1.00000
  N5 N 0.00975 0.00975 0.26578 1.00000
  N6 N 0.34174 0.34174 0.60581 1.00000
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