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Sm2Ir3Os

Alexandria ALEX

Alex-ID: agm005685231 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sm2Ir3Os
Alex-ID
agm005685231
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
223.24
ų
Cell a
5.4296
Å
Cell b
5.4296
Å
Cell c
8.7438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ir3Os
Sm
4.00 · 33.3%
Ir
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-101.7233
eV
Raw total energy
-101.7233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Sm5Ir3 SmIr2 Os

Computed at

2023-08-25 00:22:25.214082

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: agm005685231).

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 agm005685231
data_agm005685231
_cell_length_a     5.42960
_cell_length_b     5.42960
_cell_length_c     8.74376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       223.23586
_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 0.66667 0.33333 0.43468 1.00000
  Sm2 Sm 0.33333 0.66667 0.56532 1.00000
  Sm3 Sm 0.33333 0.66667 0.93468 1.00000
  Sm4 Sm 0.66667 0.33333 0.06532 1.00000
  Ir1 Ir 0.16815 0.33630 0.25000 1.00000
  Ir2 Ir 0.33630 0.16815 0.75000 1.00000
  Ir3 Ir 0.83185 0.66370 0.75000 1.00000
  Ir4 Ir 0.16815 0.83185 0.25000 1.00000
  Ir5 Ir 0.83185 0.16815 0.75000 1.00000
  Ir6 Ir 0.66370 0.83185 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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