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Tm8InIr2

Alexandria ALEX

Alex-ID: agm003535962 · Space group: C2/m (#12)

Basic Information

Formula
Tm8InIr2
Alex-ID
agm003535962
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.41
ų
Cell a
5.3745
Å
Cell b
7.8313
Å
Cell c
7.8313
Å
α angle
112.71
°
β angle
97.53
°
γ angle
97.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8InIr2
Tm
8.00 · 72.7%
In
1.00 · 9.1%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.4664
eV/atom
Corrected total energy
-61.3944
eV
Raw total energy
-61.3944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3389
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Tm4InIr Tm3Ir Tm

Computed at

2022-03-15 10:22:04.603552

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: agm003535962).

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 agm003535962
data_agm003535962
_cell_length_a     5.37451
_cell_length_b     7.83126
_cell_length_c     7.83126
_cell_angle_alpha  112.71397
_cell_angle_beta   97.53219
_cell_angle_gamma  97.53219
_cell_volume       295.41499
_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 0.92135 0.93186 0.66969 1.00000
  Tm2 Tm 0.92135 0.66969 0.93186 1.00000
  Tm3 Tm 0.30022 0.61430 0.61430 1.00000
  Tm4 Tm 0.50000 0.75236 0.24764 1.00000
  Tm5 Tm 0.50000 0.24764 0.75236 1.00000
  Tm6 Tm 0.69978 0.38570 0.38570 1.00000
  Tm7 Tm 0.07865 0.33031 0.06814 1.00000
  Tm8 Tm 0.07865 0.06814 0.33031 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.31193 0.68807 1.00000
  Ir2 Ir 0.00000 0.68807 0.31193 1.00000
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