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In4Tc

Alexandria ALEX

Alex-ID: agm005408442 · Space group: I4/m (#87)

Basic Information

Formula
In4Tc
Alex-ID
agm005408442
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
106.60
ų
Cell a
5.6163
Å
Cell b
5.6163
Å
Cell c
5.6163
Å
α angle
96.65
°
β angle
96.65
°
γ angle
140.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Tc
In
4.00 · 80.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3119
eV/atom
Formation energy
0.3119
eV/atom
Corrected total energy
-19.8849
eV
Raw total energy
-19.8849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4071
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_290_spg87

Decomposition

Tc In

Computed at

2023-03-17 21:50:58.649565

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: agm005408442).

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 agm005408442
data_agm005408442
_cell_length_a     5.61633
_cell_length_b     5.61633
_cell_length_c     5.61633
_cell_angle_alpha  96.64781
_cell_angle_beta   96.64781
_cell_angle_gamma  140.21651
_cell_volume       106.59717
_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
  In1 In 0.21587 0.59733 0.81320 1.00000
  In2 In 0.59733 0.78413 0.38146 1.00000
  In3 In 0.78413 0.40267 0.18680 1.00000
  In4 In 0.40267 0.21587 0.61854 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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