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Co4Tc3

Alexandria ALEX

Alex-ID: agm005487307 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4Tc3
Alex-ID
agm005487307
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.00
ų
Cell a
9.6861
Å
Cell b
9.6861
Å
Cell c
9.6861
Å
α angle
161.97
°
β angle
161.97
°
γ angle
25.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Tc3
Co
4.00 · 57.1%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2184
eV/atom
Formation energy
0.1856
eV/atom
Corrected total energy
-58.2942
eV
Raw total energy
-58.2942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.1856
Total magnetisation
4.0729
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

CoTc Co

Computed at

2023-03-17 23:05:37.990772

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: agm005487307).

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 agm005487307
data_agm005487307
_cell_length_a     9.68607
_cell_length_b     9.68607
_cell_length_c     9.68607
_cell_angle_alpha  161.97305
_cell_angle_beta   161.97305
_cell_angle_gamma  25.60138
_cell_volume       87.00136
_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
  Co1 Co 0.86602 0.86602 0.00000 1.00000
  Co2 Co 0.57382 0.57382 0.00000 1.00000
  Co3 Co 0.42618 0.42618 0.00000 1.00000
  Co4 Co 0.13398 0.13398 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.70965 0.70965 0.00000 1.00000
  Tc3 Tc 0.29035 0.29035 0.00000 1.00000
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