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SmMn3Ir2

Alexandria ALEX

Alex-ID: agm034865254 · Space group: Cmmm (#65)

Basic Information

Formula
SmMn3Ir2
Alex-ID
agm034865254
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.79
ų
Cell a
5.2328
Å
Cell b
5.2328
Å
Cell c
4.0764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn3Ir2
Sm
1.00 · 16.7%
Mn
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.3296
eV/atom
Corrected total energy
-51.9320
eV
Raw total energy
-51.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
3.9746
Total magnetisation
3.6868
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Sm2MnIr3 Mn3Ir Mn

Computed at

2024-09-13 13:42:11.171490

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: agm034865254).

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 agm034865254
data_agm034865254
_cell_length_a     5.23278
_cell_length_b     5.23278
_cell_length_c     4.07636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.61898
_cell_volume       99.78795
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.16373 0.83627 0.00000 1.00000
  Mn2 Mn 0.83627 0.16373 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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