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SrH7(IrRh)2

Alexandria ALEX

Alex-ID: agm006476396 · Space group: Imm2 (#44)

Basic Information

Formula
SrH7(IrRh)2
Alex-ID
agm006476396
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
114.07
ų
Cell a
7.4431
Å
Cell b
7.4431
Å
Cell c
7.4431
Å
α angle
150.29
°
β angle
145.94
°
γ angle
45.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH7(IrRh)2
Sr
1.00 · 8.3%
H
7.00 · 58.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-58.6759
eV
Raw total energy
-58.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Ir4Rh3 Ir5Rh2 H8Rh3 Sr3(H6Ir)2

Computed at

2024-02-29 12:51:07.130635

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: agm006476396).

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 agm006476396
data_agm006476396
_cell_length_a     7.44307
_cell_length_b     7.44307
_cell_length_c     7.44307
_cell_angle_alpha  150.28795
_cell_angle_beta   145.94299
_cell_angle_gamma  45.81255
_cell_volume       114.07409
_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 0.50577 0.50000 0.00577 1.00000
  H1 H 0.53442 0.11492 0.41951 1.00000
  H2 H 0.84338 0.74911 0.09428 1.00000
  H3 H 0.91247 0.39540 0.51706 1.00000
  H4 H 0.30459 0.88508 0.41951 1.00000
  H5 H 0.34517 0.25089 0.09428 1.00000
  H6 H 0.12166 0.60460 0.51706 1.00000
  H7 H 0.82988 0.00000 0.82988 1.00000
  Ir1 Ir 0.13411 0.10997 0.02414 1.00000
  Ir2 Ir 0.91417 0.89003 0.02414 1.00000
  Rh1 Rh 0.77098 0.24424 0.52674 1.00000
  Rh2 Rh 0.28250 0.75576 0.52674 1.00000
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