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Sr12H2Ir5

Alexandria ALEX

Alex-ID: agm006377366 · Space group: C2/m (#12)

Basic Information

Formula
Sr12H2Ir5
Alex-ID
agm006377366
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.25
ų
Cell a
9.2108
Å
Cell b
9.2108
Å
Cell c
9.5169
Å
α angle
75.43
°
β angle
75.43
°
γ angle
50.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr12H2Ir5
Sr
12.00 · 63.2%
H
2.00 · 10.5%
Ir
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.1176
eV/atom
Corrected total energy
-73.2933
eV
Raw total energy
-73.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1712
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_31_spg12

Decomposition

Sr2H4Ir Sr4Ir SrIr

Computed at

2024-02-24 06:25:22

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: agm006377366).

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 agm006377366
data_agm006377366
_cell_length_a     9.21081
_cell_length_b     9.21081
_cell_length_c     9.51694
_cell_angle_alpha  75.43079
_cell_angle_beta   75.43079
_cell_angle_gamma  50.00453
_cell_volume       594.24748
_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 0.98385 0.98385 0.80148 1.00000
  Sr2 Sr 0.56180 0.08979 0.09888 1.00000
  Sr3 Sr 0.08979 0.56180 0.09888 1.00000
  Sr4 Sr 0.60339 0.09707 0.56596 1.00000
  Sr5 Sr 0.09707 0.60339 0.56596 1.00000
  Sr6 Sr 0.49849 0.49849 0.22087 1.00000
  Sr7 Sr 0.50151 0.50151 0.77913 1.00000
  Sr8 Sr 0.39661 0.90293 0.43404 1.00000
  Sr9 Sr 0.90293 0.39661 0.43404 1.00000
  Sr10 Sr 0.43820 0.91021 0.90112 1.00000
  Sr11 Sr 0.91021 0.43820 0.90112 1.00000
  Sr12 Sr 0.01615 0.01615 0.19852 1.00000
  H1 H 0.26179 0.73821 0.00000 1.00000
  H2 H 0.73821 0.26179 0.00000 1.00000
  Ir1 Ir 0.31263 0.31263 0.34687 1.00000
  Ir2 Ir 0.32038 0.32038 0.84222 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.67962 0.67962 0.15778 1.00000
  Ir5 Ir 0.68737 0.68737 0.65313 1.00000
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