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Co2TcNi

Alexandria ALEX

Alex-ID: agm005708410 · Space group: Cm (#8)

Basic Information

Formula
Co2TcNi
Alex-ID
agm005708410
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.41
ų
Cell a
2.5555
Å
Cell b
4.4720
Å
Cell c
9.1691
Å
α angle
114.25
°
β angle
98.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2TcNi
Co
4.00 · 50.0%
Tc
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
0.0702
eV/atom
Corrected total energy
-60.2336
eV
Raw total energy
-60.2336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.7202
Total magnetisation
5.6782
μB

Additional Information

Prototype ID

ABC2_8179_spg9

Decomposition

Co3Ni Tc3Ni

Computed at

2023-07-11 22:22:05.170207

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: agm005708410).

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 agm005708410
data_agm005708410
_cell_length_a     2.55550
_cell_length_b     4.47195
_cell_length_c     9.16913
_cell_angle_alpha  114.25422
_cell_angle_beta   98.01045
_cell_angle_gamma  89.99999
_cell_volume       94.41377
_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 0.70980 0.47580 0.41960 1.00000
  Co2 Co 0.58161 0.92601 0.16322 1.00000
  Co3 Co 0.83768 0.01127 0.67535 1.00000
  Co4 Co 0.95917 0.54961 0.91835 1.00000
  Tc1 Tc 0.08488 0.42543 0.16976 1.00000
  Tc2 Tc 0.20881 0.98030 0.41762 1.00000
  Ni1 Ni 0.33726 0.51852 0.67452 1.00000
  Ni2 Ni 0.45765 0.04118 0.91531 1.00000
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