Navigation

HEAS Data Platform · Materials Science Database

Sm8In2Ir3

Alexandria ALEX

Alex-ID: agm005643151 · Space group: Cmmm (#65)

Basic Information

Formula
Sm8In2Ir3
Alex-ID
agm005643151
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
378.80
ų
Cell a
5.0313
Å
Cell b
10.0993
Å
Cell c
8.9981
Å
α angle
124.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8In2Ir3
Sm
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.4280
eV/atom
Corrected total energy
-75.4747
eV
Raw total energy
-75.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Sm11In9Ir4 Sm4InIr Sm5Ir3

Computed at

2023-06-15 19:51:54.680195

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: agm005643151).

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 agm005643151
data_agm005643151
_cell_length_a     5.03131
_cell_length_b     10.09932
_cell_length_c     8.99814
_cell_angle_alpha  124.05768
_cell_angle_beta   90.00395
_cell_angle_gamma  89.99995
_cell_volume       378.79519
_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 0.99998 0.61098 0.22181 1.00000
  Sm2 Sm 0.00002 0.38902 0.77819 1.00000
  Sm3 Sm 0.99998 0.11343 0.22659 1.00000
  Sm4 Sm 0.00002 0.88657 0.77341 1.00000
  Sm5 Sm 0.50002 0.64173 0.77566 1.00000
  Sm6 Sm 0.50002 0.13356 0.77504 1.00000
  Sm7 Sm 0.49998 0.86644 0.22496 1.00000
  Sm8 Sm 0.49998 0.35827 0.22434 1.00000
  In1 In 0.50000 0.25620 0.51140 1.00000
  In2 In 0.50000 0.74380 0.48860 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25465 0.99973 1.00000
  Ir3 Ir 1.00000 0.74535 0.00027 1.00000
Get direct link