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SmH2(ICl)2

Alexandria ALEX

Alex-ID: agm006707645 · Space group: C2/m (#12)

Basic Information

Formula
SmH2(ICl)2
Alex-ID
agm006707645
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.04
ų
Cell a
7.8347
Å
Cell b
7.8347
Å
Cell c
10.0622
Å
α angle
62.62
°
β angle
62.62
°
γ angle
27.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH2(ICl)2
Sm
1.00 · 14.3%
H
2.00 · 28.6%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-1.2281
eV/atom
Corrected total energy
-25.4075
eV
Raw total energy
-25.4075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
1.9972
Total magnetisation
0.4754
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

SmI3 H6I SmCl3 I

Computed at

2024-02-23 19:09:33

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: agm006707645).

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 agm006707645
data_agm006707645
_cell_length_a     7.83469
_cell_length_b     7.83469
_cell_length_c     10.06216
_cell_angle_alpha  62.61543
_cell_angle_beta   62.61543
_cell_angle_gamma  27.96642
_cell_volume       255.03780
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.02746 0.02746 0.98806 1.00000
  H2 H 0.97254 0.97254 0.01194 1.00000
  I1 I 0.21810 0.21810 0.22987 1.00000
  I2 I 0.78190 0.78190 0.77013 1.00000
  Cl1 Cl 0.55121 0.55121 0.63942 1.00000
  Cl2 Cl 0.44879 0.44879 0.36058 1.00000
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