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Sm(HI2)2

Alexandria ALEX

Alex-ID: agm005997457 · Space group: P-1 (#2)

Basic Information

Formula
Sm(HI2)2
Alex-ID
agm005997457
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
289.85
ų
Cell a
7.5884
Å
Cell b
4.4667
Å
Cell c
8.6414
Å
α angle
91.48
°
β angle
81.88
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(HI2)2
Sm
1.00 · 14.3%
H
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.7533
eV/atom
Corrected total energy
-22.6769
eV
Raw total energy
-22.6769
eV

Electronic Structure

Indirect band gap
0.2395
eV
Direct band gap
0.5553
eV
DOS at Fermi level
1.5634
Total magnetisation
1.0069
μB

Additional Information

Prototype ID

AB2C4_1885_spg2

Decomposition

H6I SmI3 I

Computed at

2023-07-10 08:04:31.202871

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: agm005997457).

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 agm005997457
data_agm005997457
_cell_length_a     7.58842
_cell_length_b     4.46671
_cell_length_c     8.64139
_cell_angle_alpha  91.47880
_cell_angle_beta   81.88354
_cell_angle_gamma  90.91140
_cell_volume       289.84945
_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 0.50000 0.00000 1.00000
  H1 H 0.49396 0.00525 0.54397 1.00000
  H2 H 0.50604 0.99475 0.45603 1.00000
  I1 I 0.60445 0.49129 0.14868 1.00000
  I2 I 0.93268 0.98582 0.76474 1.00000
  I3 I 0.39555 0.50871 0.85132 1.00000
  I4 I 0.06732 0.01418 0.23526 1.00000
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