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Sm6TlIr2Br3

Alexandria ALEX

Alex-ID: agm004597347 · Space group: C2/m (#12)

Basic Information

Formula
Sm6TlIr2Br3
Alex-ID
agm004597347
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.29
ų
Cell a
4.1012
Å
Cell b
9.0858
Å
Cell c
10.3726
Å
α angle
106.67
°
β angle
101.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TlIr2Br3
Sm
6.00 · 50.0%
Tl
1.00 · 8.3%
Ir
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.9687
eV/atom
Corrected total energy
-65.0728
eV
Raw total energy
-65.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
6.3118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm5Tl2Ir Sm21(Tl2Ir5)2 Sm3IrBr3 SmTl

Computed at

2022-06-26 14:35:12.768040

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: agm004597347).

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 agm004597347
data_agm004597347
_cell_length_a     4.10120
_cell_length_b     9.08582
_cell_length_c     10.37261
_cell_angle_alpha  106.67352
_cell_angle_beta   101.40213
_cell_angle_gamma  90.00000
_cell_volume       362.29123
_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 0.33692 0.86783 0.67384 1.00000
  Sm2 Sm 0.68506 0.56943 0.37012 1.00000
  Sm3 Sm 0.66308 0.13217 0.32616 1.00000
  Sm4 Sm 0.03097 0.26994 0.06194 1.00000
  Sm5 Sm 0.96903 0.73006 0.93806 1.00000
  Sm6 Sm 0.31494 0.43057 0.62988 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.82915 0.65302 0.65829 1.00000
  Ir2 Ir 0.17085 0.34698 0.34171 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.82835 0.15139 0.65671 1.00000
  Br3 Br 0.17165 0.84861 0.34329 1.00000
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