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Sm6IrPt2Br3

Alexandria ALEX

Alex-ID: agm004596136 · Space group: C2/m (#12)

Basic Information

Formula
Sm6IrPt2Br3
Alex-ID
agm004596136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.94
ų
Cell a
4.1632
Å
Cell b
9.0619
Å
Cell c
9.9787
Å
α angle
109.56
°
β angle
102.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6IrPt2Br3
Sm
6.00 · 50.0%
Ir
1.00 · 8.3%
Pt
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.2005
eV/atom
Corrected total energy
-68.8033
eV
Raw total energy
-68.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
8.2837
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm5Pt3 Sm3IrBr3 SmPt

Computed at

2022-06-26 14:25:30.045233

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: agm004596136).

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 agm004596136
data_agm004596136
_cell_length_a     4.16321
_cell_length_b     9.06186
_cell_length_c     9.97865
_cell_angle_alpha  109.55531
_cell_angle_beta   102.04067
_cell_angle_gamma  90.00000
_cell_volume       345.94295
_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 0.34854 0.89081 0.69709 1.00000
  Sm2 Sm 0.67740 0.55503 0.35480 1.00000
  Sm3 Sm 0.65146 0.10919 0.30291 1.00000
  Sm4 Sm 0.01094 0.21566 0.02189 1.00000
  Sm5 Sm 0.98906 0.78434 0.97811 1.00000
  Sm6 Sm 0.32260 0.44497 0.64520 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83249 0.66487 0.66498 1.00000
  Pt2 Pt 0.16751 0.33513 0.33502 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83343 0.16855 0.66685 1.00000
  Br3 Br 0.16657 0.83145 0.33315 1.00000
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