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Sm3TlIr

Alexandria ALEX

Alex-ID: agm005801902 · Space group: Pnma (#62)

Basic Information

Formula
Sm3TlIr
Alex-ID
agm005801902
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
563.81
ų
Cell a
4.9140
Å
Cell b
7.4535
Å
Cell c
15.3936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TlIr
Sm
12.00 · 60.0%
Tl
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.5129
eV/atom
Corrected total energy
-111.8488
eV
Raw total energy
-111.8488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Sm5Tl2Ir Sm21(Tl2Ir5)2 SmTl

Computed at

2023-07-05 20:51:58.927342

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: agm005801902).

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 agm005801902
data_agm005801902
_cell_length_a     4.91403
_cell_length_b     7.45347
_cell_length_c     15.39358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       563.81438
_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 0.25000 0.36706 0.54258 1.00000
  Sm2 Sm 0.75000 0.80596 0.22141 1.00000
  Sm3 Sm 0.75000 0.48781 0.90149 1.00000
  Sm4 Sm 0.75000 0.98781 0.59851 1.00000
  Sm5 Sm 0.75000 0.63294 0.45742 1.00000
  Sm6 Sm 0.25000 0.01219 0.40149 1.00000
  Sm7 Sm 0.25000 0.86706 0.95742 1.00000
  Sm8 Sm 0.75000 0.30596 0.27859 1.00000
  Sm9 Sm 0.25000 0.69404 0.72141 1.00000
  Sm10 Sm 0.25000 0.19404 0.77859 1.00000
  Sm11 Sm 0.75000 0.13294 0.04258 1.00000
  Sm12 Sm 0.25000 0.51219 0.09851 1.00000
  Tl1 Tl 0.75000 0.91661 0.82066 1.00000
  Tl2 Tl 0.25000 0.08339 0.17934 1.00000
  Tl3 Tl 0.75000 0.41661 0.67934 1.00000
  Tl4 Tl 0.25000 0.58339 0.32066 1.00000
  Ir1 Ir 0.25000 0.27175 0.95577 1.00000
  Ir2 Ir 0.25000 0.77175 0.54423 1.00000
  Ir3 Ir 0.75000 0.22825 0.45577 1.00000
  Ir4 Ir 0.75000 0.72825 0.04423 1.00000
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