Sm(AlI4)3

Alexandria ALEX

Alex-ID: agm044401463 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sm(AlI4)3

Alex-ID

agm044401463

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

2,166.41

Å³

Cell a

13.5463

Cell b

13.1686

Cell c

16.1510

α angle

90.44

β angle

116.10

γ angle

119.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm(AlI4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0067

eV/atom

Formation energy

-0.8409

eV/atom

Corrected total energy

-96.0328

Raw total energy

-96.0328

Electronic Structure

Indirect band gap

2.6818

Direct band gap

2.6903

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_290_spg161

Decomposition

Sm(AlI4)3

Computed at

2024-12-09 18:33:04.246722

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: agm044401463).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm044401463
data_agm044401463
_cell_length_a     13.54630
_cell_length_b     13.16856
_cell_length_c     16.15103
_cell_angle_alpha  90.44107
_cell_angle_beta   116.10454
_cell_angle_gamma  119.17394
_cell_volume       2166.40965
_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 0.98875 0.01019 0.97226 1.00000
  Sm2 Sm 0.97996 0.47484 0.47331 1.00000
  Al1 Al 0.98974 0.71134 0.01766 1.00000
  Al2 Al 0.28149 0.48392 0.47495 1.00000
  Al3 Al 0.98080 0.77519 0.51679 1.00000
  Al4 Al 0.71111 0.04183 0.97740 1.00000
  Al5 Al 0.29430 0.30087 0.97620 1.00000
  Al6 Al 0.70355 0.16688 0.48187 1.00000
  I1 I 0.87417 0.99049 0.10573 1.00000
  I2 I 0.49167 0.68828 0.56123 1.00000
  I3 I 0.07049 0.96758 0.47192 1.00000
  I4 I 0.82604 0.73671 0.86359 1.00000
  I5 I 0.09920 0.51192 0.34164 1.00000
  I6 I 0.48136 0.88190 0.93180 1.00000
  I7 I 0.87832 0.62418 0.11199 1.00000
  I8 I 0.28348 0.31742 0.40173 1.00000
  I9 I 0.17008 0.73528 0.61350 1.00000
  I10 I 0.86477 0.74886 0.60816 1.00000
  I11 I 0.82037 0.58469 0.36148 1.00000
  I12 I 0.18554 0.41140 0.59064 1.00000
  I13 I 0.30459 0.47163 0.90583 1.00000
  I14 I 0.17917 0.94324 0.11238 1.00000
  I15 I 0.75087 0.02349 0.83180 1.00000
  I16 I 0.79086 0.25878 0.03570 1.00000
  I17 I 0.50006 0.30128 0.06270 1.00000
  I18 I 0.07764 0.60814 0.96993 1.00000
  I19 I 0.86615 0.38590 0.60776 1.00000
  I20 I 0.10822 0.08956 0.84066 1.00000
  I21 I 0.74096 0.21963 0.33481 1.00000
  I22 I 0.19676 0.28155 0.09057 1.00000
  I23 I 0.78562 0.03313 0.54214 1.00000
  I24 I 0.47386 0.09486 0.43681 1.00000

Get direct link