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Sm2I2NCl

Alexandria ALEX

Alex-ID: agm044694850 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm2I2NCl
Alex-ID
agm044694850
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
390.02
ų
Cell a
6.0094
Å
Cell b
6.5582
Å
Cell c
10.8134
Å
α angle
107.26
°
β angle
105.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2I2NCl
Sm
4.00 · 33.3%
I
4.00 · 33.3%
N
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8554
eV/atom
Corrected total energy
-65.7547
eV
Raw total energy
-65.7547
eV

Electronic Structure

Indirect band gap
2.9890
eV
Direct band gap
3.0354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

Sm2I3N Sm2NCl3

Computed at

2024-12-22 13:53:17

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: agm044694850).

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 agm044694850
data_agm044694850
_cell_length_a     6.00941
_cell_length_b     6.55824
_cell_length_c     10.81345
_cell_angle_alpha  107.26452
_cell_angle_beta   105.82829
_cell_angle_gamma  89.99924
_cell_volume       390.01632
_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 0.93682 0.61203 0.87079 1.00000
  Sm2 Sm 0.43673 0.26159 0.87079 1.00000
  Sm3 Sm 0.56327 0.73841 0.12921 1.00000
  Sm4 Sm 0.06318 0.38797 0.12921 1.00000
  I1 I 0.84354 0.12360 0.68307 1.00000
  I2 I 0.15646 0.87640 0.31693 1.00000
  I3 I 0.65663 0.43305 0.31666 1.00000
  I4 I 0.34337 0.56695 0.68334 1.00000
  N1 N 0.75002 0.49998 0.99999 1.00000
  N2 N 0.24998 0.50002 0.00001 1.00000
  Cl1 Cl 0.75006 0.99978 0.99999 1.00000
  Cl2 Cl 0.24994 0.00022 0.00001 1.00000
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