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Y2NpGeN5

Alexandria ALEX

Alex-ID: agm005149251 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2NpGeN5
Alex-ID
agm005149251
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
238.13
ų
Cell a
3.3264
Å
Cell b
7.1981
Å
Cell c
10.2221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NpGeN5
Y
4.00 · 22.2%
Np
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-1.2057
eV/atom
Corrected total energy
-162.1953
eV
Raw total energy
-162.1953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
8.9942
Total magnetisation
4.0042
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Y2NpN4 Ge Ge3N4

Computed at

2023-01-16 19:05:03.613196

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: agm005149251).

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 agm005149251
data_agm005149251
_cell_length_a     3.32638
_cell_length_b     7.19808
_cell_length_c     10.22212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.35951
_cell_volume       238.13103
_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 0.87185 0.74369 0.78853 1.00000
  Y2 Y 0.11201 0.22402 0.69932 1.00000
  Y3 Y 0.12815 0.25631 0.28853 1.00000
  Y4 Y 0.88799 0.77598 0.19932 1.00000
  Np1 Np 0.78552 0.57104 0.50437 1.00000
  Np2 Np 0.21448 0.42896 0.00437 1.00000
  Ge1 Ge 0.50621 0.01241 0.97086 1.00000
  Ge2 Ge 0.49379 0.98759 0.47086 1.00000
  N1 N 0.37322 0.74644 0.01163 1.00000
  N2 N 0.70044 0.40088 0.86587 1.00000
  N3 N 0.49807 0.99615 0.78851 1.00000
  N4 N 0.28687 0.57375 0.64619 1.00000
  N5 N 0.94955 0.89910 0.54870 1.00000
  N6 N 0.62678 0.25356 0.51163 1.00000
  N7 N 0.29956 0.59912 0.36587 1.00000
  N8 N 0.50193 0.00385 0.28851 1.00000
  N9 N 0.71313 0.42625 0.14619 1.00000
  N10 N 0.05045 0.10090 0.04870 1.00000
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