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Nd2Sm3NpN6

Alexandria ALEX

Alex-ID: agm077979433 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3NpN6
Alex-ID
agm077979433
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.55
ų
Cell a
6.1762
Å
Cell b
6.1762
Å
Cell c
6.1880
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3NpN6
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Np
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.5984
eV/atom
Corrected total energy
-103.5518
eV
Raw total energy
-103.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.1295
Total magnetisation
2.3292
μB

Additional Information

Prototype ID

AB2C3D6_729_spg12

Decomposition

Sm5NpN6 Nd3Sm2NpN6

Computed at

2025-01-09 19:10:36

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: agm077979433).

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 agm077979433
data_agm077979433
_cell_length_a     6.17623
_cell_length_b     6.17623
_cell_length_c     6.18799
_cell_angle_alpha  80.32803
_cell_angle_beta   99.67197
_cell_angle_gamma  60.00480
_cell_volume       192.54734
_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
  Nd1 Nd 0.83279 0.83279 0.00000 1.00000
  Nd2 Nd 0.16721 0.16721 0.00000 1.00000
  Sm1 Sm 0.66590 0.66590 0.50000 1.00000
  Sm2 Sm 0.33410 0.33410 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  N1 N 0.61706 0.07949 0.27069 1.00000
  N2 N 0.38294 0.92051 0.72931 1.00000
  N3 N 0.07949 0.61706 0.72931 1.00000
  N4 N 0.92051 0.38294 0.27069 1.00000
  N5 N 0.76609 0.23391 0.73309 1.00000
  N6 N 0.23391 0.76609 0.26691 1.00000
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