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Y2NpCrN5

Alexandria ALEX

Alex-ID: agm005152912 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2NpCrN5
Alex-ID
agm005152912
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
232.46
ų
Cell a
3.3913
Å
Cell b
6.9709
Å
Cell c
10.1375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NpCrN5
Y
4.00 · 22.2%
Np
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-1.3350
eV/atom
Corrected total energy
-174.5352
eV
Raw total energy
-174.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
10.8325
Total magnetisation
8.0472
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Y2NpN4 CrN

Computed at

2023-01-16 18:37:38.569806

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: agm005152912).

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 agm005152912
data_agm005152912
_cell_length_a     3.39134
_cell_length_b     6.97087
_cell_length_c     10.13753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.07850
_cell_volume       232.45892
_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 0.86738 0.73475 0.80383 1.00000
  Y2 Y 0.10399 0.20797 0.68942 1.00000
  Y3 Y 0.13262 0.26525 0.30383 1.00000
  Y4 Y 0.89601 0.79203 0.18942 1.00000
  Np1 Np 0.78981 0.57962 0.51166 1.00000
  Np2 Np 0.21019 0.42038 0.01166 1.00000
  Cr1 Cr 0.51686 0.03371 0.96173 1.00000
  Cr2 Cr 0.48314 0.96629 0.46173 1.00000
  N1 N 0.37466 0.74931 0.00102 1.00000
  N2 N 0.68321 0.36643 0.88118 1.00000
  N3 N 0.49261 0.98522 0.78288 1.00000
  N4 N 0.28250 0.56499 0.65381 1.00000
  N5 N 0.95471 0.90942 0.53843 1.00000
  N6 N 0.62534 0.25069 0.50102 1.00000
  N7 N 0.31679 0.63357 0.38118 1.00000
  N8 N 0.50739 0.01478 0.28288 1.00000
  N9 N 0.71750 0.43501 0.15381 1.00000
  N10 N 0.04529 0.09058 0.03843 1.00000
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