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Sm3(NCl)2

Alexandria ALEX

Alex-ID: agm003306205 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(NCl)2
Alex-ID
agm003306205
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.75
ų
Cell a
3.5515
Å
Cell b
6.3031
Å
Cell c
7.1650
Å
α angle
99.30
°
β angle
89.97
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(NCl)2
Sm
3.00 · 42.9%
N
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-1.9854
eV/atom
Corrected total energy
-46.4809
eV
Raw total energy
-46.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Sm2NCl2 SmN

Computed at

2022-02-03 19:24:40.023434

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: agm003306205).

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 agm003306205
data_agm003306205
_cell_length_a     3.55148
_cell_length_b     6.30312
_cell_length_c     7.16500
_cell_angle_alpha  99.30308
_cell_angle_beta   89.97000
_cell_angle_gamma  106.29627
_cell_volume       151.75217
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.77177 0.54441 0.20679 1.00000
  Sm3 Sm 0.22823 0.45559 0.79321 1.00000
  N1 N 0.63554 0.27095 0.93295 1.00000
  N2 N 0.36446 0.72905 0.06705 1.00000
  Cl1 Cl 0.87652 0.75313 0.62103 1.00000
  Cl2 Cl 0.12348 0.24687 0.37897 1.00000
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