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SmH3Cl7

Alexandria ALEX

Alex-ID: agm007325080 · Space group: Cm (#8)

Basic Information

Formula
SmH3Cl7
Alex-ID
agm007325080
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
319.45
ų
Cell a
7.1399
Å
Cell b
7.1399
Å
Cell c
6.9064
Å
α angle
78.39
°
β angle
78.39
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH3Cl7
Sm
1.00 · 9.1%
H
3.00 · 27.3%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-1.3934
eV/atom
Corrected total energy
-38.5470
eV
Raw total energy
-38.5470
eV

Electronic Structure

Indirect band gap
0.7627
eV
Direct band gap
0.8425
eV
DOS at Fermi level
-0.2242
Total magnetisation
0.9247
μB

Additional Information

Prototype ID

AB3C7_519_spg8

Decomposition

HCl5 HCl SmCl3

Computed at

2024-04-17 19:16:55.800059

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: agm007325080).

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 agm007325080
data_agm007325080
_cell_length_a     7.13990
_cell_length_b     7.13990
_cell_length_c     6.90643
_cell_angle_alpha  78.38780
_cell_angle_beta   78.38780
_cell_angle_gamma  105.75390
_cell_volume       319.45062
_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 0.87437 0.87437 0.17903 1.00000
  H1 H 0.89554 0.36626 0.20958 1.00000
  H2 H 0.51818 0.51818 0.79888 1.00000
  H3 H 0.36626 0.89554 0.20958 1.00000
  Cl1 Cl 0.94049 0.59603 0.00177 1.00000
  Cl2 Cl 0.41627 0.41627 0.00378 1.00000
  Cl3 Cl 0.85979 0.19803 0.37090 1.00000
  Cl4 Cl 0.63032 0.63032 0.52649 1.00000
  Cl5 Cl 0.59603 0.94049 0.00177 1.00000
  Cl6 Cl 0.17336 0.17336 0.85946 1.00000
  Cl7 Cl 0.19803 0.85979 0.37090 1.00000
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