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Tc3Ru

Alexandria ALEX

Alex-ID: agm005495969 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Tc3Ru
Alex-ID
agm005495969
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
116.99
ų
Cell a
4.8908
Å
Cell b
4.8908
Å
Cell c
4.8908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Ru
Tc
6.00 · 75.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
0.1370
eV/atom
Corrected total energy
-79.6514
eV
Raw total energy
-79.6514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Tc3Ru

Computed at

2023-03-19 04:36:39.007176

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: agm005495969).

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 agm005495969
data_agm005495969
_cell_length_a     4.89081
_cell_length_b     4.89081
_cell_length_c     4.89081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.98830
_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 0.00000 0.25000 0.50000 1.00000
  Tc2 Tc 0.00000 0.75000 0.50000 1.00000
  Tc3 Tc 0.25000 0.50000 0.00000 1.00000
  Tc4 Tc 0.50000 0.00000 0.25000 1.00000
  Tc5 Tc 0.50000 0.00000 0.75000 1.00000
  Tc6 Tc 0.75000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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