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Sr2(H2Ir)3

Alexandria ALEX

Alex-ID: agm006569799 · Space group: C2/m (#12)

Basic Information

Formula
Sr2(H2Ir)3
Alex-ID
agm006569799
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.39
ų
Cell a
5.9354
Å
Cell b
5.9354
Å
Cell c
5.7071
Å
α angle
65.77
°
β angle
65.77
°
γ angle
51.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(H2Ir)3
Sr
2.00 · 18.2%
H
6.00 · 54.5%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-0.3563
eV/atom
Corrected total energy
-53.3200
eV
Raw total energy
-53.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_740_spg12

Decomposition

Sr2H5Ir Sr3(H6Ir)2 Ir

Computed at

2024-02-28 20:14:54.671325

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: agm006569799).

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 agm006569799
data_agm006569799
_cell_length_a     5.93537
_cell_length_b     5.93537
_cell_length_c     5.70710
_cell_angle_alpha  65.76548
_cell_angle_beta   65.76548
_cell_angle_gamma  51.13090
_cell_volume       139.39274
_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 0.31148 0.31148 0.21934 1.00000
  Sr2 Sr 0.68852 0.68852 0.78066 1.00000
  H1 H 0.09934 0.09934 0.90657 1.00000
  H2 H 0.78902 0.38954 0.22287 1.00000
  H3 H 0.61046 0.21098 0.77713 1.00000
  H4 H 0.21098 0.61046 0.77713 1.00000
  H5 H 0.38954 0.78902 0.22287 1.00000
  H6 H 0.90066 0.90066 0.09343 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.99368 0.99368 0.72997 1.00000
  Ir3 Ir 0.00632 0.00632 0.27003 1.00000
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