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TcAg3

Alexandria ALEX

Alex-ID: agm005497725 · Space group: I4/mmm (#139)

Basic Information

Formula
TcAg3
Alex-ID
agm005497725
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.18
ų
Cell a
6.6550
Å
Cell b
6.6550
Å
Cell c
6.6550
Å
α angle
135.62
°
β angle
135.62
°
γ angle
64.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAg3
Tc
2.00 · 25.0%
Ag
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5000
eV/atom
Formation energy
0.5000
eV/atom
Corrected total energy
-33.8393
eV
Raw total energy
-33.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
4.2835
Total magnetisation
1.0998
μB

Additional Information

Prototype ID

AB3_48_spg74

Decomposition

Ag Tc

Computed at

2023-03-19 05:04:49.756744

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: agm005497725).

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 agm005497725
data_agm005497725
_cell_length_a     6.65505
_cell_length_b     6.65505
_cell_length_c     6.65505
_cell_angle_alpha  135.61851
_cell_angle_beta   135.61851
_cell_angle_gamma  64.57068
_cell_volume       142.18344
_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 0.40004 0.40004 0.00000 1.00000
  Tc2 Tc 0.59996 0.59996 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.13095 0.13095 0.00000 1.00000
  Ag3 Ag 0.86905 0.86905 0.00000 1.00000
  Ag4 Ag 0.75000 0.25000 0.50000 1.00000
  Ag5 Ag 0.25000 0.75000 0.50000 1.00000
  Ag6 Ag 0.00000 0.50000 0.50000 1.00000
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