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Tm6In2Ir

Alexandria ALEX

Alex-ID: agm003486595 · Space group: Immm (#71)

Basic Information

Formula
Tm6In2Ir
Alex-ID
agm003486595
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.71
ų
Cell a
4.9846
Å
Cell b
7.1794
Å
Cell c
8.5911
Å
α angle
114.70
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6In2Ir
Tm
6.00 · 66.7%
In
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-44.0212
eV
Raw total energy
-44.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

Tm4InIr Tm2In

Computed at

2022-02-24 22:20:33.358353

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: agm003486595).

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 agm003486595
data_agm003486595
_cell_length_a     4.98461
_cell_length_b     7.17941
_cell_length_c     8.59107
_cell_angle_alpha  114.69839
_cell_angle_beta   106.85484
_cell_angle_gamma  90.00000
_cell_volume       264.71313
_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 0.15508 0.39239 0.31012 1.00000
  Tm2 Tm 0.84492 0.08227 0.68988 1.00000
  Tm3 Tm 0.84492 0.60761 0.68988 1.00000
  Tm4 Tm 0.50000 0.22432 1.00000 1.00000
  Tm5 Tm 0.15508 0.91773 0.31012 1.00000
  Tm6 Tm 0.50000 0.77568 0.00000 1.00000
  In1 In 0.66643 0.66639 0.33278 1.00000
  In2 In 0.33357 0.33361 0.66722 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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