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InCoTc4

Alexandria ALEX

Alex-ID: agm005474433 · Space group: F-43m (#216)

Basic Information

Formula
InCoTc4
Alex-ID
agm005474433
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
96.14
ų
Cell a
5.1420
Å
Cell b
5.1420
Å
Cell c
5.1420
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCoTc4
In
1.00 · 16.7%
Co
1.00 · 16.7%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5347
eV/atom
Formation energy
0.5024
eV/atom
Corrected total energy
-48.3427
eV
Raw total energy
-48.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4780
Total magnetisation
2.1487
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CoTc3 In Tc

Computed at

2023-03-20 15:09:56.584328

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: agm005474433).

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 agm005474433
data_agm005474433
_cell_length_a     5.14204
_cell_length_b     5.14204
_cell_length_c     5.14204
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       96.13743
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.87387 0.37538 0.37538 1.00000
  Tc2 Tc 0.37538 0.37538 0.87387 1.00000
  Tc3 Tc 0.37538 0.87387 0.37538 1.00000
  Tc4 Tc 0.37538 0.37538 0.37538 1.00000
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