Navigation

HEAS Data Platform · Materials Science Database

TcAg2

Alexandria ALEX

Alex-ID: agm005461967 · Space group: I4/mcm (#140)

Basic Information

Formula
TcAg2
Alex-ID
agm005461967
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
108.20
ų
Cell a
5.3364
Å
Cell b
5.3364
Å
Cell c
5.3364
Å
α angle
101.31
°
β angle
101.31
°
γ angle
127.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAg2
Tc
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6323
eV/atom
Formation energy
0.6323
eV/atom
Corrected total energy
-28.3432
eV
Raw total energy
-28.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.0481
Total magnetisation
0.0082
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Ag Tc

Computed at

2023-03-22 00:35:01.341987

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: agm005461967).

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 agm005461967
data_agm005461967
_cell_length_a     5.33639
_cell_length_b     5.33639
_cell_length_c     5.33639
_cell_angle_alpha  101.31077
_cell_angle_beta   101.31077
_cell_angle_gamma  127.42621
_cell_volume       108.20117
_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 0.75000 0.75000 0.00000 1.00000
  Tc2 Tc 0.25000 0.25000 0.00000 1.00000
  Ag1 Ag 0.84904 0.65096 0.50000 1.00000
  Ag2 Ag 0.65096 0.15096 0.80192 1.00000
  Ag3 Ag 0.34904 0.84904 0.19808 1.00000
  Ag4 Ag 0.15096 0.34904 0.50000 1.00000
Get direct link