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CoTcAg2

Alexandria ALEX

Alex-ID: agm002819085 · Space group: I-42d (#122)

Basic Information

Formula
CoTcAg2
Alex-ID
agm002819085
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.57
ų
Cell a
7.3028
Å
Cell b
7.3028
Å
Cell c
5.7807
Å
α angle
50.83
°
β angle
50.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTcAg2
Co
2.00 · 25.0%
Tc
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0924
eV/atom
Formation energy
1.0733
eV/atom
Corrected total energy
-37.7985
eV
Raw total energy
-37.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.1931
Total magnetisation
9.1593
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CoTc Ag

Computed at

2016-01-11 17:18:47

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: agm002819085).

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 agm002819085
data_agm002819085
_cell_length_a     7.30281
_cell_length_b     7.30281
_cell_length_c     5.78075
_cell_angle_alpha  50.82810
_cell_angle_beta   50.82810
_cell_angle_gamma  90.00000
_cell_volume       138.57365
_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 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.59707 0.12500 0.25000 1.00000
  Ag2 Ag 0.15293 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.40293 0.75000 1.00000
  Ag4 Ag 0.87500 0.84707 0.75000 1.00000
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