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TcRuO4

Alexandria ALEX

Alex-ID: agm005758019 · Space group: I4_1md (#109)

Basic Information

Formula
TcRuO4
Alex-ID
agm005758019
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
131.64
ų
Cell a
5.5811
Å
Cell b
5.5811
Å
Cell c
5.5811
Å
α angle
105.44
°
β angle
105.44
°
γ angle
117.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcRuO4
Tc
2.00 · 16.7%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.6442
eV/atom
Corrected total energy
-98.6793
eV
Raw total energy
-93.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1781_spg109

Decomposition

RuO2 TcO2

Computed at

2023-07-30 23:42:11.433437

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: agm005758019).

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 agm005758019
data_agm005758019
_cell_length_a     5.58108
_cell_length_b     5.58109
_cell_length_c     5.58108
_cell_angle_alpha  105.44309
_cell_angle_beta   105.44306
_cell_angle_gamma  117.86816
_cell_volume       131.63930
_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 0.22976 0.22976 1.00000 1.00000
  Tc2 Tc 0.97976 0.47976 0.50000 1.00000
  Ru1 Ru 0.76403 0.76403 0.00000 1.00000
  Ru2 Ru 0.51403 0.01403 0.50000 1.00000
  O1 O 0.24148 0.93761 0.69613 1.00000
  O2 O 0.76162 0.47670 0.71508 1.00000
  O3 O 0.68761 0.49148 0.19613 1.00000
  O4 O 0.22670 0.01162 0.21508 1.00000
  O5 O 0.29534 0.49148 0.80387 1.00000
  O6 O 0.79653 0.01162 0.78492 1.00000
  O7 O 0.76162 0.04653 0.28492 1.00000
  O8 O 0.24148 0.54534 0.30387 1.00000
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