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Tc2Ag2O7

Alexandria ALEX

Alex-ID: agm005569735 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Ag2O7
Alex-ID
agm005569735
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.69
ų
Cell a
5.6258
Å
Cell b
5.9241
Å
Cell c
5.9241
Å
α angle
113.33
°
β angle
97.06
°
γ angle
97.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ag2O7
Tc
2.00 · 18.2%
Ag
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-1.4467
eV/atom
Corrected total energy
-77.0551
eV
Raw total energy
-72.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
4.1479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_401_spg12

Decomposition

TcAgO4 Ag TcO2

Computed at

2023-06-04 22:42:59.814692

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: agm005569735).

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 agm005569735
data_agm005569735
_cell_length_a     5.62584
_cell_length_b     5.92406
_cell_length_c     5.92406
_cell_angle_alpha  113.33426
_cell_angle_beta   97.06373
_cell_angle_gamma  97.06372
_cell_volume       176.68990
_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 0.61411 0.75202 0.75202 1.00000
  Tc2 Tc 0.38589 0.24798 0.24798 1.00000
  Ag1 Ag 1.00000 0.31622 0.68378 1.00000
  Ag2 Ag 0.00000 0.68378 0.31622 1.00000
  O1 O 0.77790 0.93277 0.62449 1.00000
  O2 O 0.77790 0.62449 0.93277 1.00000
  O3 O 0.30740 0.56506 0.56506 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.69260 0.43494 0.43494 1.00000
  O6 O 0.22210 0.37551 0.06723 1.00000
  O7 O 0.22210 0.06723 0.37551 1.00000
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