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Sm2Np(SbN)2

Alexandria ALEX

Alex-ID: agm017291810 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Np(SbN)2
Alex-ID
agm017291810
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.07
ų
Cell a
6.3480
Å
Cell b
6.3480
Å
Cell c
7.3001
Å
α angle
62.33
°
β angle
117.67
°
γ angle
141.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np(SbN)2
Sm
2.00 · 28.6%
Np
1.00 · 14.3%
Sb
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.2273
eV/atom
Corrected total energy
-55.1289
eV
Raw total energy
-55.1289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.5794
Total magnetisation
1.7471
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Sm2NpN4 Sm2Sb5 Np2SbN2 SmSb

Computed at

2025-04-18 19:33:18

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: agm017291810).

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 agm017291810
data_agm017291810
_cell_length_a     6.34796
_cell_length_b     6.34796
_cell_length_c     7.30011
_cell_angle_alpha  62.33237
_cell_angle_beta   117.66763
_cell_angle_gamma  141.91054
_cell_volume       158.06640
_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
  Sm1 Sm 0.80012 0.19988 0.24343 1.00000
  Sm2 Sm 0.19988 0.80012 0.75657 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.44224 0.55776 0.65261 1.00000
  Sb2 Sb 0.55776 0.44224 0.34739 1.00000
  N1 N 0.81938 0.18062 0.92554 1.00000
  N2 N 0.18062 0.81938 0.07446 1.00000
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