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Sm2HCl5

Alexandria ALEX

Alex-ID: agm005996940 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2HCl5
Alex-ID
agm005996940
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
473.52
ų
Cell a
3.5478
Å
Cell b
7.1357
Å
Cell c
19.3107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HCl5
Sm
4.00 · 25.0%
H
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3121
eV/atom
Formation energy
-2.0974
eV/atom
Corrected total energy
-71.4698
eV
Raw total energy
-71.4698
eV

Electronic Structure

Indirect band gap
1.7068
eV
Direct band gap
2.1333
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

SmHCl2 SmCl3

Computed at

2023-07-10 13:24:35.767724

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: agm005996940).

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 agm005996940
data_agm005996940
_cell_length_a     3.54781
_cell_length_b     7.13569
_cell_length_c     19.31073
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00011
_cell_angle_gamma  104.39446
_cell_volume       473.52500
_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 0.73130 0.46260 0.34584 1.00000
  Sm2 Sm 0.73130 0.46260 0.15416 1.00000
  Sm3 Sm 0.26870 0.53740 0.65416 1.00000
  Sm4 Sm 0.26870 0.53740 0.84584 1.00000
  H1 H 0.82586 0.65172 0.75000 1.00000
  H2 H 0.17414 0.34828 0.25000 1.00000
  Cl1 Cl 0.90386 0.80773 0.88759 1.00000
  Cl2 Cl 0.90386 0.80773 0.61241 1.00000
  Cl3 Cl 0.33259 0.66519 0.42304 1.00000
  Cl4 Cl 0.33259 0.66519 0.07696 1.00000
  Cl5 Cl 0.35875 0.71749 0.25000 1.00000
  Cl6 Cl 0.64125 0.28251 0.75000 1.00000
  Cl7 Cl 0.66741 0.33481 0.57696 1.00000
  Cl8 Cl 0.66741 0.33481 0.92304 1.00000
  Cl9 Cl 0.09614 0.19227 0.11241 1.00000
  Cl10 Cl 0.09614 0.19227 0.38759 1.00000
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