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Co3Tc4

Alexandria ALEX

Alex-ID: agm005488272 · Space group: I4/mmm (#139)

Basic Information

Formula
Co3Tc4
Alex-ID
agm005488272
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.85
ų
Cell a
9.9037
Å
Cell b
9.9037
Å
Cell c
9.9037
Å
α angle
162.09
°
β angle
162.09
°
γ angle
25.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Tc4
Co
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
0.1769
eV/atom
Corrected total energy
-61.5970
eV
Raw total energy
-61.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.8926
Total magnetisation
4.1697
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

CoTc CoTc3

Computed at

2023-03-17 23:08:01.985406

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: agm005488272).

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 agm005488272
data_agm005488272
_cell_length_a     9.90369
_cell_length_b     9.90369
_cell_length_c     9.90369
_cell_angle_alpha  162.08857
_cell_angle_beta   162.08857
_cell_angle_gamma  25.43592
_cell_volume       91.84990
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.72303 0.72303 0.00000 1.00000
  Co3 Co 0.27697 0.27697 0.00000 1.00000
  Tc1 Tc 0.85444 0.85444 0.00000 1.00000
  Tc2 Tc 0.56986 0.56986 0.00000 1.00000
  Tc3 Tc 0.43014 0.43014 0.00000 1.00000
  Tc4 Tc 0.14556 0.14556 0.00000 1.00000
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