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CoTc

Alexandria ALEX

Alex-ID: agm004446737 · Space group: P4_2/mnm (#136)

Basic Information

Formula
CoTc
Alex-ID
agm004446737
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
142.49
ų
Cell a
7.5835
Å
Cell b
7.5835
Å
Cell c
2.4777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTc
Co
4.00 · 50.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9877
eV/atom
Formation energy
0.9493
eV/atom
Corrected total energy
-62.3645
eV
Raw total energy
-62.3645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.1347
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB_2163_spg136

Decomposition

CoTc

Computed at

2022-05-31 13:02:39.457873

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: agm004446737).

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 agm004446737
data_agm004446737
_cell_length_a     7.58351
_cell_length_b     7.58351
_cell_length_c     2.47771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.49217
_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 0.33299 0.66701 0.00000 1.00000
  Co2 Co 0.83299 0.83299 0.50000 1.00000
  Co3 Co 0.16701 0.16701 0.50000 1.00000
  Co4 Co 0.66701 0.33299 0.00000 1.00000
  Tc1 Tc 0.36516 0.36516 0.00000 1.00000
  Tc2 Tc 0.86516 0.13484 0.50000 1.00000
  Tc3 Tc 0.13484 0.86516 0.50000 1.00000
  Tc4 Tc 0.63484 0.63484 0.00000 1.00000
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