Navigation

HEAS Data Platform · Materials Science Database

SmHo2Ir3

Alexandria ALEX

Alex-ID: agm034820106 · Space group: Immm (#71)

Basic Information

Formula
SmHo2Ir3
Alex-ID
agm034820106
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.83
ų
Cell a
8.3815
Å
Cell b
8.3815
Å
Cell c
4.8085
Å
α angle
73.34
°
β angle
106.66
°
γ angle
61.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2Ir3
Sm
2.00 · 16.7%
Ho
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.7722
eV/atom
Corrected total energy
-90.1933
eV
Raw total energy
-90.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.1081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2524_spg1

Decomposition

Sm2Ho2Ir3 Ho4Ir3 SmIr2

Computed at

2025-04-14 08:22:00

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: agm034820106).

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 agm034820106
data_agm034820106
_cell_length_a     8.38150
_cell_length_b     8.38150
_cell_length_c     4.80849
_cell_angle_alpha  73.34166
_cell_angle_beta   106.65834
_cell_angle_gamma  61.25540
_cell_volume       244.83446
_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 0.83368 0.83368 0.00000 1.00000
  Sm2 Sm 0.16632 0.16632 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.66602 0.66602 0.50000 1.00000
  Ho4 Ho 0.33398 0.33398 0.50000 1.00000
  Ir1 Ir 0.25573 0.74427 0.25577 1.00000
  Ir2 Ir 0.74427 0.25573 0.74423 1.00000
  Ir3 Ir 0.91183 0.41788 0.24702 1.00000
  Ir4 Ir 0.58212 0.08817 0.24702 1.00000
  Ir5 Ir 0.41788 0.91183 0.75298 1.00000
  Ir6 Ir 0.08817 0.58212 0.75298 1.00000
Get direct link