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Tc2Ag

Alexandria ALEX

Alex-ID: agm005451023 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tc2Ag
Alex-ID
agm005451023
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
106.56
ų
Cell a
8.6977
Å
Cell b
8.6977
Å
Cell c
8.6977
Å
α angle
156.26
°
β angle
156.26
°
γ angle
33.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ag
Tc
4.00 · 66.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8710
eV/atom
Formation energy
0.8710
eV/atom
Corrected total energy
-41.9407
eV
Raw total energy
-41.9407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
5.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2352_spg74

Decomposition

Ag Tc

Computed at

2023-03-22 00:32:21.826946

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: agm005451023).

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 agm005451023
data_agm005451023
_cell_length_a     8.69773
_cell_length_b     8.69773
_cell_length_c     8.69773
_cell_angle_alpha  156.25728
_cell_angle_beta   156.25728
_cell_angle_gamma  33.82669
_cell_volume       106.56305
_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
  Tc1 Tc 0.41794 0.41794 0.00000 1.00000
  Tc2 Tc 0.58206 0.58206 0.00000 1.00000
  Tc3 Tc 0.16794 0.66794 0.50000 1.00000
  Tc4 Tc 0.33206 0.83206 0.50000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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