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Sm8SbIr4

Alexandria ALEX

Alex-ID: agm097696463 · Space group: Pm (#6)

Basic Information

Formula
Sm8SbIr4
Alex-ID
agm097696463
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.97
ų
Cell a
4.3234
Å
Cell b
9.1351
Å
Cell c
9.3101
Å
α angle
108.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8SbIr4
Sm
8.00 · 61.5%
Sb
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.6110
eV/atom
Corrected total energy
-85.2977
eV
Raw total energy
-85.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Sm5Sb2Ir Sm5Ir3 SmSb

Computed at

2025-06-18 09:19:32

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: agm097696463).

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 agm097696463
data_agm097696463
_cell_length_a     4.32340
_cell_length_b     9.13506
_cell_length_c     9.31009
_cell_angle_alpha  108.36567
_cell_angle_beta   90.00029
_cell_angle_gamma  90.00063
_cell_volume       348.96904
_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 0.73078 0.25295 0.46887 1.00000
  Sm2 Sm 0.73077 0.14175 0.83152 1.00000
  Sm3 Sm 0.73077 0.59621 0.36119 1.00000
  Sm4 Sm 0.73077 0.73958 0.79286 1.00000
  Sm5 Sm 0.23077 0.30512 0.14653 1.00000
  Sm6 Sm 0.23077 0.43940 0.80132 1.00000
  Sm7 Sm 0.23074 0.76963 0.13877 1.00000
  Sm8 Sm 0.23076 0.91406 0.56369 1.00000
  Sb1 Sb 0.73075 0.02746 0.12308 1.00000
  Ir1 Ir 0.23078 0.95709 0.90016 1.00000
  Ir2 Ir 0.73076 0.90726 0.36815 1.00000
  Ir3 Ir 0.73079 0.47742 0.01855 1.00000
  Ir4 Ir 0.23080 0.47206 0.48529 1.00000
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