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Co3Tc5

Alexandria ALEX

Alex-ID: agm005490925 · Space group: Cmmm (#65)

Basic Information

Formula
Co3Tc5
Alex-ID
agm005490925
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.13
ų
Cell a
5.2805
Å
Cell b
5.2805
Å
Cell c
3.7347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Tc5
Co
3.00 · 37.5%
Tc
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
0.0662
eV/atom
Corrected total energy
-72.6719
eV
Raw total energy
-72.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
10.1345
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

CoTc CoTc3

Computed at

2023-03-18 18:24:38.635780

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: agm005490925).

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 agm005490925
data_agm005490925
_cell_length_a     5.28046
_cell_length_b     5.28046
_cell_length_c     3.73471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.55345
_cell_volume       104.13094
_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 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25707 0.25707 0.50000 1.00000
  Co3 Co 0.74293 0.74293 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Tc4 Tc 0.74137 0.25863 0.50000 1.00000
  Tc5 Tc 0.25863 0.74137 0.50000 1.00000
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