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Ti5In2Tc

Alexandria ALEX

Alex-ID: agm005961771 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti5In2Tc
Alex-ID
agm005961771
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.15
ų
Cell a
4.6638
Å
Cell b
4.6638
Å
Cell c
7.2383
Å
α angle
108.79
°
β angle
108.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5In2Tc
Ti
5.00 · 62.5%
In
2.00 · 25.0%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-57.2555
eV
Raw total energy
-57.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Ti3In Ti2InTc

Computed at

2023-09-05 13:59:11

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: agm005961771).

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 agm005961771
data_agm005961771
_cell_length_a     4.66380
_cell_length_b     4.66380
_cell_length_c     7.23832
_cell_angle_alpha  108.79362
_cell_angle_beta   108.79362
_cell_angle_gamma  90.00000
_cell_volume       140.15132
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.89085 0.39085 0.78169 1.00000
  Ti3 Ti 0.39085 0.89085 0.78169 1.00000
  Ti4 Ti 0.10915 0.60915 0.21831 1.00000
  Ti5 Ti 0.60915 0.10915 0.21831 1.00000
  In1 In 0.74974 0.74974 0.49949 1.00000
  In2 In 0.25026 0.25026 0.50051 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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