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SmH12Ir5

Alexandria ALEX

Alex-ID: agm006554206 · Space group: P-1 (#2)

Basic Information

Formula
SmH12Ir5
Alex-ID
agm006554206
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.76
ų
Cell a
4.6353
Å
Cell b
4.6775
Å
Cell c
8.0742
Å
α angle
97.43
°
β angle
98.05
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH12Ir5
Sm
1.00 · 5.6%
H
12.00 · 66.7%
Ir
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.0817
eV/atom
Corrected total energy
-89.3762
eV
Raw total energy
-89.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1125
eV
DOS at Fermi level
4.6177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_303_spg2

Decomposition

SmH6Ir Ir H2

Computed at

2024-02-26 10:36:24

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: agm006554206).

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 agm006554206
data_agm006554206
_cell_length_a     4.63534
_cell_length_b     4.67745
_cell_length_c     8.07419
_cell_angle_alpha  97.42997
_cell_angle_beta   98.05308
_cell_angle_gamma  108.29166
_cell_volume       161.75658
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.80618 0.25271 0.07203 1.00000
  H2 H 0.19382 0.74729 0.92797 1.00000
  H3 H 0.30000 0.73869 0.27257 1.00000
  H4 H 0.70000 0.26131 0.72743 1.00000
  H5 H 0.20974 0.91448 0.55074 1.00000
  H6 H 0.79026 0.08552 0.44926 1.00000
  H7 H 0.17323 0.54133 0.70173 1.00000
  H8 H 0.82677 0.45867 0.29827 1.00000
  H9 H 0.65751 0.71015 0.87790 1.00000
  H10 H 0.34249 0.28985 0.12210 1.00000
  H11 H 0.87184 0.71759 0.11901 1.00000
  H12 H 0.12816 0.28241 0.88099 1.00000
  Ir1 Ir 0.96618 0.11280 0.66626 1.00000
  Ir2 Ir 0.03382 0.88720 0.33374 1.00000
  Ir3 Ir 0.57359 0.09170 0.20895 1.00000
  Ir4 Ir 0.42641 0.90830 0.79105 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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