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SrH12Ir5

Alexandria ALEX

Alex-ID: agm006557771 · Space group: P-1 (#2)

Basic Information

Formula
SrH12Ir5
Alex-ID
agm006557771
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.98
ų
Cell a
5.4592
Å
Cell b
5.7055
Å
Cell c
6.3528
Å
α angle
68.42
°
β angle
65.88
°
γ angle
73.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH12Ir5
Sr
1.00 · 5.6%
H
12.00 · 66.7%
Ir
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-86.1385
eV
Raw total energy
-86.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_131_spg71

Decomposition

SrH6Ir Ir H2

Computed at

2024-02-26 10:36:28

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: agm006557771).

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 agm006557771
data_agm006557771
_cell_length_a     5.45920
_cell_length_b     5.70549
_cell_length_c     6.35278
_cell_angle_alpha  68.41955
_cell_angle_beta   65.87640
_cell_angle_gamma  73.78391
_cell_volume       165.98329
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  H1 H 0.27987 0.21487 0.42726 1.00000
  H2 H 0.72013 0.78513 0.57274 1.00000
  H3 H 0.99994 0.91932 0.67210 1.00000
  H4 H 0.00006 0.08068 0.32790 1.00000
  H5 H 0.60866 0.19063 0.78704 1.00000
  H6 H 0.39134 0.80937 0.21296 1.00000
  H7 H 0.66600 0.35153 0.39569 1.00000
  H8 H 0.33400 0.64847 0.60431 1.00000
  H9 H 0.09651 0.29395 0.94180 1.00000
  H10 H 0.90349 0.70605 0.05820 1.00000
  H11 H 0.65463 0.02198 0.19926 1.00000
  H12 H 0.34537 0.97802 0.80074 1.00000
  Ir1 Ir 0.36303 0.30165 0.66286 1.00000
  Ir2 Ir 0.63697 0.69835 0.33714 1.00000
  Ir3 Ir 0.05212 0.74320 0.46209 1.00000
  Ir4 Ir 0.94788 0.25680 0.53791 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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