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Sm5Tl(InIr)2

Alexandria ALEX

Alex-ID: agm005142886 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm5Tl(InIr)2
Alex-ID
agm005142886
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
555.56
ų
Cell a
3.7713
Å
Cell b
12.1372
Å
Cell c
12.1372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Tl(InIr)2
Sm
10.00 · 50.0%
Tl
2.00 · 10.0%
In
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.4899
eV/atom
Corrected total energy
-108.2877
eV
Raw total energy
-108.2877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
15.9246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sm11In9Ir4 Sm21(Tl2Ir5)2 Sm2TlIr SmTl

Computed at

2022-07-14 20:24:53.292172

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: agm005142886).

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 agm005142886
data_agm005142886
_cell_length_a     3.77132
_cell_length_b     12.13723
_cell_length_c     12.13723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       555.56120
_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 0.20744 0.07529 1.00000
  Sm2 Sm 0.50000 0.79256 0.92471 1.00000
  Sm3 Sm 0.50000 0.07529 0.79256 1.00000
  Sm4 Sm 0.50000 0.70744 0.42471 1.00000
  Sm5 Sm 0.50000 0.92471 0.20744 1.00000
  Sm6 Sm 0.50000 0.29256 0.57529 1.00000
  Sm7 Sm 0.50000 0.57529 0.70744 1.00000
  Sm8 Sm 0.50000 0.42471 0.29256 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.67704 0.17704 1.00000
  In2 In 0.00000 0.32296 0.82296 1.00000
  In3 In 0.00000 0.17704 0.32296 1.00000
  In4 In 0.00000 0.82296 0.67704 1.00000
  Ir1 Ir 0.00000 0.13121 0.63121 1.00000
  Ir2 Ir 0.00000 0.86879 0.36879 1.00000
  Ir3 Ir 0.00000 0.63121 0.86879 1.00000
  Ir4 Ir 0.00000 0.36879 0.13121 1.00000
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