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SmH4IrRh2

Alexandria ALEX

Alex-ID: agm007495458 · Space group: I-42m (#121)

Basic Information

Formula
SmH4IrRh2
Alex-ID
agm007495458
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
84.08
ų
Cell a
5.3839
Å
Cell b
5.3839
Å
Cell c
5.3839
Å
α angle
132.19
°
β angle
132.14
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH4IrRh2
Sm
1.00 · 12.5%
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.3696
eV/atom
Corrected total energy
-44.2032
eV
Raw total energy
-44.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
3.8010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

SmRh3 Sm3Ir7Rh2 SmH6Ir IrRh6

Computed at

2024-03-05 11:29:25.915407

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: agm007495458).

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 agm007495458
data_agm007495458
_cell_length_a     5.38392
_cell_length_b     5.38392
_cell_length_c     5.38392
_cell_angle_alpha  132.18551
_cell_angle_beta   132.13521
_cell_angle_gamma  69.97588
_cell_volume       84.07653
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52309 0.52266 0.36190 1.00000
  H2 H 0.16076 0.16119 0.63810 1.00000
  H3 H 0.47691 0.83881 0.99957 1.00000
  H4 H 0.83924 0.47734 0.00043 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.74982 0.24982 0.50000 1.00000
  Rh2 Rh 0.25018 0.75018 0.50000 1.00000
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