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Tm8Sn2Ir3

Alexandria ALEX

Alex-ID: agm005640035 · Space group: Cmmm (#65)

Basic Information

Formula
Tm8Sn2Ir3
Alex-ID
agm005640035
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
342.60
ų
Cell a
4.8108
Å
Cell b
9.6793
Å
Cell c
8.8051
Å
α angle
123.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Sn2Ir3
Tm
8.00 · 61.5%
Sn
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.6960
eV/atom
Corrected total energy
-79.4085
eV
Raw total energy
-79.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Tm2SnIr Tm5Sn3 Tm5Ir3

Computed at

2023-06-16 10:25:30.455267

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: agm005640035).

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 agm005640035
data_agm005640035
_cell_length_a     4.81083
_cell_length_b     9.67927
_cell_length_c     8.80512
_cell_angle_alpha  123.32370
_cell_angle_beta   90.00018
_cell_angle_gamma  90.00001
_cell_volume       342.59867
_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
  Tm1 Tm 1.00000 0.60895 0.21804 1.00000
  Tm2 Tm 0.00000 0.39105 0.78196 1.00000
  Tm3 Tm 1.00000 0.11357 0.22691 1.00000
  Tm4 Tm 0.00000 0.88643 0.77309 1.00000
  Tm5 Tm 0.50000 0.64194 0.77694 1.00000
  Tm6 Tm 0.50000 0.13475 0.77661 1.00000
  Tm7 Tm 0.50000 0.86525 0.22339 1.00000
  Tm8 Tm 0.50000 0.35806 0.22306 1.00000
  Sn1 Sn 0.50000 0.25589 0.51194 1.00000
  Sn2 Sn 0.50000 0.74411 0.48806 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.24993 0.99986 1.00000
  Ir3 Ir 1.00000 0.75007 0.00014 1.00000
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