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SmBi3I5

Alexandria ALEX

Alex-ID: agm072298199 · Space group: Cm (#8)

Basic Information

Formula
SmBi3I5
Alex-ID
agm072298199
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
433.77
ų
Cell a
4.3264
Å
Cell b
8.2239
Å
Cell c
13.5384
Å
α angle
95.39
°
β angle
71.40
°
γ angle
75.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBi3I5
Sm
1.00 · 11.1%
Bi
3.00 · 33.3%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.6610
eV/atom
Corrected total energy
-30.0662
eV
Raw total energy
-30.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1273_spg1

Decomposition

SmI3 BiI3 Bi

Computed at

2024-09-24 14:05:33.064236

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: agm072298199).

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 agm072298199
data_agm072298199
_cell_length_a     4.32636
_cell_length_b     8.22389
_cell_length_c     13.53838
_cell_angle_alpha  95.38727
_cell_angle_beta   71.39748
_cell_angle_gamma  75.41568
_cell_volume       433.77027
_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 0.00976 0.09788 0.99873 1.00000
  Bi1 Bi 0.99157 0.15014 0.49030 1.00000
  Bi2 Bi 0.28653 0.78035 0.37398 1.00000
  Bi3 Bi 0.45615 0.98498 0.60476 1.00000
  I1 I 0.21649 0.57602 0.54576 1.00000
  I2 I 0.12086 0.27777 0.80250 1.00000
  I3 I 0.89443 0.92953 0.19460 1.00000
  I4 I 0.73937 0.84599 0.88953 1.00000
  I5 I 0.28484 0.35736 0.09983 1.00000
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