Navigation

HEAS Data Platform · Materials Science Database

SmIr2Rh

Alexandria ALEX

Alex-ID: agm003635948 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
SmIr2Rh
Alex-ID
agm003635948
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
343.51
ų
Cell a
6.8213
Å
Cell b
5.2682
Å
Cell c
9.5588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmIr2Rh
Sm
4.00 · 25.0%
Ir
8.00 · 50.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.7547
eV/atom
Formation energy
0.1879
eV/atom
Corrected total energy
-116.1817
eV
Raw total energy
-116.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
17.1157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7596_spg51

Decomposition

Sm3Ir7Rh2 SmRh3

Computed at

2022-04-14 23:32:25.485330

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: agm003635948).

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 agm003635948
data_agm003635948
_cell_length_a     6.82133
_cell_length_b     5.26825
_cell_length_c     9.55883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.51054
_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 0.25000 0.62332 1.00000
  Sm2 Sm 0.50000 0.75000 0.22057 1.00000
  Sm3 Sm 0.00000 0.75000 0.37668 1.00000
  Sm4 Sm 0.50000 0.25000 0.77943 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.31068 0.75000 0.95429 1.00000
  Ir4 Ir 0.68932 0.25000 0.04571 1.00000
  Ir5 Ir 0.68932 0.75000 0.95429 1.00000
  Ir6 Ir 0.31068 0.25000 0.04571 1.00000
  Ir7 Ir 0.00000 0.50000 0.00000 1.00000
  Ir8 Ir 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.75000 0.72725 1.00000
  Rh2 Rh 0.50000 0.25000 0.27275 1.00000
  Rh3 Rh 0.00000 0.25000 0.25888 1.00000
  Rh4 Rh 0.00000 0.75000 0.74112 1.00000
Get direct link