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SmH12Ir3Se2

Alexandria ALEX

Alex-ID: agm006647809 · Space group: C2/m (#12)

Basic Information

Formula
SmH12Ir3Se2
Alex-ID
agm006647809
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.31
ų
Cell a
6.1095
Å
Cell b
6.1095
Å
Cell c
6.1754
Å
α angle
67.89
°
β angle
67.89
°
γ angle
71.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH12Ir3Se2
Sm
1.00 · 5.6%
H
12.00 · 66.7%
Ir
3.00 · 16.7%
Se
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-79.7887
eV
Raw total energy
-79.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
1.5110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

SmH6Ir Ir H2 IrSe2

Computed at

2024-03-26 00:22:09.646112

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: agm006647809).

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 agm006647809
data_agm006647809
_cell_length_a     6.10946
_cell_length_b     6.10946
_cell_length_c     6.17543
_cell_angle_alpha  67.88674
_cell_angle_beta   67.88674
_cell_angle_gamma  71.07268
_cell_volume       193.30527
_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 0.00000 1.00000
  H1 H 0.85679 0.25597 0.60129 1.00000
  H2 H 0.50214 0.79191 0.77375 1.00000
  H3 H 0.86361 0.86361 0.79145 1.00000
  H4 H 0.31507 0.31507 0.31720 1.00000
  H5 H 0.79191 0.50214 0.77375 1.00000
  H6 H 0.25597 0.85679 0.60129 1.00000
  H7 H 0.14321 0.74403 0.39871 1.00000
  H8 H 0.49786 0.20809 0.22625 1.00000
  H9 H 0.13639 0.13639 0.20855 1.00000
  H10 H 0.68493 0.68493 0.68280 1.00000
  H11 H 0.20809 0.49786 0.22625 1.00000
  H12 H 0.74403 0.14321 0.39871 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.67864 0.67864 0.27601 1.00000
  Se2 Se 0.32136 0.32136 0.72399 1.00000
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