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SmIBr

Alexandria ALEX

Alex-ID: agm003598513 · Space group: P2/m (#10)

Basic Information

Formula
SmIBr
Alex-ID
agm003598513
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
233.14
ų
Cell a
4.1097
Å
Cell b
8.1466
Å
Cell c
7.0014
Å
α angle
84.03
°
β angle
90.00
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmIBr
Sm
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.4543
eV/atom
Corrected total energy
-24.6189
eV
Raw total energy
-24.6189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
2.7628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2014_spg10

Decomposition

SmI2 SmBr2

Computed at

2022-03-06 08:03:03.281685

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: agm003598513).

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 agm003598513
data_agm003598513
_cell_length_a     4.10969
_cell_length_b     8.14656
_cell_length_c     7.00137
_cell_angle_alpha  84.03455
_cell_angle_beta   90.00010
_cell_angle_gamma  89.95178
_cell_volume       233.13531
_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 0.82235 0.06232 0.85055 1.00000
  Sm2 Sm 0.32236 0.06234 0.35054 1.00000
  I1 I 0.82196 0.32166 0.15383 1.00000
  I2 I 0.82268 0.80295 0.54730 1.00000
  Br1 Br 0.32201 0.28138 0.66101 1.00000
  Br2 Br 0.32262 0.84326 0.04008 1.00000
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