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Tc4Ag3

Alexandria ALEX

Alex-ID: agm005488178 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc4Ag3
Alex-ID
agm005488178
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.12
ų
Cell a
13.8110
Å
Cell b
13.8110
Å
Cell c
13.8110
Å
α angle
167.93
°
β angle
167.93
°
γ angle
17.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Ag3
Tc
4.00 · 57.1%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2914
eV/atom
Formation energy
0.2914
eV/atom
Corrected total energy
-47.9782
eV
Raw total energy
-47.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Ag Tc

Computed at

2023-03-18 03:37:53.614960

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: agm005488178).

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 agm005488178
data_agm005488178
_cell_length_a     13.81095
_cell_length_b     13.81095
_cell_length_c     13.81095
_cell_angle_alpha  167.93336
_cell_angle_beta   167.93336
_cell_angle_gamma  17.09664
_cell_volume       115.11737
_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 0.86817 0.86817 0.00000 1.00000
  Tc2 Tc 0.57815 0.57815 0.00000 1.00000
  Tc3 Tc 0.42185 0.42185 0.00000 1.00000
  Tc4 Tc 0.13183 0.13183 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.71162 0.71162 0.00000 1.00000
  Ag3 Ag 0.28838 0.28838 0.00000 1.00000
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