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Sm(InCl3)4

Alexandria ALEX

Alex-ID: agm099506972 · Space group: P1 (#1)

Basic Information

Formula
Sm(InCl3)4
Alex-ID
agm099506972
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
694.03
ų
Cell a
5.6021
Å
Cell b
13.0268
Å
Cell c
9.9846
Å
α angle
102.05
°
β angle
90.05
°
γ angle
77.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(InCl3)4
Sm
1.00 · 5.9%
In
4.00 · 23.5%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-1.6437
eV/atom
Corrected total energy
-58.7911
eV
Raw total energy
-58.7911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1499_spg1

Decomposition

Sm2InCl7 SmIn2Cl5 InCl3

Computed at

2025-04-21 22:39:20

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: agm099506972).

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 agm099506972
data_agm099506972
_cell_length_a     5.60210
_cell_length_b     13.02678
_cell_length_c     9.98460
_cell_angle_alpha  102.05249
_cell_angle_beta   90.04593
_cell_angle_gamma  77.17943
_cell_volume       694.03055
_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 0.66849 0.74504 0.71671 1.00000
  In1 In 0.80757 0.99460 0.10136 1.00000
  In2 In 0.45666 0.32666 0.23554 1.00000
  In3 In 0.01834 0.01743 0.61256 1.00000
  In4 In 0.83323 0.42381 0.56201 1.00000
  Cl1 Cl 0.60223 0.85213 0.00259 1.00000
  Cl2 Cl 0.95044 0.08064 0.94326 1.00000
  Cl3 Cl 0.73116 0.62244 0.47051 1.00000
  Cl4 Cl 0.33795 0.41235 0.47973 1.00000
  Cl5 Cl 0.56397 0.93419 0.64001 1.00000
  Cl6 Cl 0.75847 0.55945 0.80780 1.00000
  Cl7 Cl 0.44298 0.13259 0.22738 1.00000
  Cl8 Cl 0.30282 0.40453 0.05636 1.00000
  Cl9 Cl 0.15733 0.76182 0.73570 1.00000
  Cl10 Cl 0.92253 0.23966 0.62711 1.00000
  Cl11 Cl 0.05455 0.93517 0.27315 1.00000
  Cl12 Cl 0.89128 0.30746 0.25821 1.00000
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