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Sm2CrIr3

Alexandria ALEX

Alex-ID: agm034630452 · Space group: R-3m (#166)

Basic Information

Formula
Sm2CrIr3
Alex-ID
agm034630452
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.92
ų
Cell a
5.2469
Å
Cell b
5.2469
Å
Cell c
5.2469
Å
α angle
63.90
°
β angle
63.90
°
γ angle
63.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CrIr3
Sm
2.00 · 33.3%
Cr
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.5920
eV/atom
Corrected total energy
-49.2055
eV
Raw total energy
-49.2055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0139
Total magnetisation
2.3233
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Sm5Ir3 Cr SmIr2

Computed at

2025-04-15 04:52:24

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: agm034630452).

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 agm034630452
data_agm034630452
_cell_length_a     5.24695
_cell_length_b     5.24695
_cell_length_c     5.24695
_cell_angle_alpha  63.89988
_cell_angle_beta   63.89988
_cell_angle_gamma  63.89988
_cell_volume       110.92246
_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 0.37456 0.37456 0.37456 1.00000
  Sm2 Sm 0.62544 0.62544 0.62544 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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