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Ti6In2Ir

Alexandria ALEX

Alex-ID: agm003487294 · Space group: Immm (#71)

Basic Information

Formula
Ti6In2Ir
Alex-ID
agm003487294
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.25
ų
Cell a
4.3881
Å
Cell b
6.4959
Å
Cell c
7.7024
Å
α angle
114.94
°
β angle
106.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6In2Ir
Ti
6.00 · 66.7%
In
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4718
eV/atom
Formation energy
0.1441
eV/atom
Corrected total energy
-60.4727
eV
Raw total energy
-60.4727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.5529
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Ti4Ir TiIn

Computed at

2022-03-11 02:36:36.631242

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: agm003487294).

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 agm003487294
data_agm003487294
_cell_length_a     4.38810
_cell_length_b     6.49593
_cell_length_c     7.70241
_cell_angle_alpha  114.94081
_cell_angle_beta   106.34271
_cell_angle_gamma  90.00000
_cell_volume       189.25232
_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
  Ti1 Ti 0.15378 0.38606 0.31033 1.00000
  Ti2 Ti 0.84622 0.07573 0.68967 1.00000
  Ti3 Ti 0.84622 0.61394 0.68967 1.00000
  Ti4 Ti 0.50000 0.22488 0.00000 1.00000
  Ti5 Ti 0.15378 0.92427 0.31033 1.00000
  Ti6 Ti 0.50000 0.77512 1.00000 1.00000
  In1 In 0.66423 0.66591 0.33182 1.00000
  In2 In 0.33577 0.33409 0.66818 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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