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TcAgO2

Alexandria ALEX

Alex-ID: agm005284750 · Space group: I4_1/amd (#141)

Basic Information

Formula
TcAgO2
Alex-ID
agm005284750
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
216.56
ų
Cell a
7.2903
Å
Cell b
7.2903
Å
Cell c
7.2903
Å
α angle
130.89
°
β angle
130.89
°
γ angle
71.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAgO2
Tc
4.00 · 25.0%
Ag
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8018
eV/atom
Formation energy
-0.6199
eV/atom
Corrected total energy
-102.4529
eV
Raw total energy
-96.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.1330
Total magnetisation
7.0867
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Ag TcO2

Computed at

2023-05-07 09:04:11.799677

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: agm005284750).

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 agm005284750
data_agm005284750
_cell_length_a     7.29031
_cell_length_b     7.29031
_cell_length_c     7.29031
_cell_angle_alpha  130.88930
_cell_angle_beta   130.88930
_cell_angle_gamma  71.98901
_cell_volume       216.56018
_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 0.87500 0.62500 0.75000 1.00000
  Tc2 Tc 0.87500 0.12500 0.25000 1.00000
  Tc3 Tc 0.37500 0.12500 0.25000 1.00000
  Tc4 Tc 0.87500 0.12500 0.75000 1.00000
  Ag1 Ag 0.37500 0.12500 0.75000 1.00000
  Ag2 Ag 0.37500 0.62500 0.25000 1.00000
  Ag3 Ag 0.87500 0.62500 0.25000 1.00000
  Ag4 Ag 0.37500 0.62500 0.75000 1.00000
  O1 O 0.73017 0.42735 0.30282 1.00000
  O2 O 0.12453 0.42735 0.69718 1.00000
  O3 O 0.17735 0.37453 0.19718 1.00000
  O4 O 0.01983 0.82265 0.19718 1.00000
  O5 O 0.17735 0.98017 0.80282 1.00000
  O6 O 0.62547 0.82265 0.80282 1.00000
  O7 O 0.57265 0.87547 0.30282 1.00000
  O8 O 0.57265 0.26983 0.69718 1.00000
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