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Tc3Ru4

Alexandria ALEX

Alex-ID: agm005485635 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc3Ru4
Alex-ID
agm005485635
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.04
ų
Cell a
10.0508
Å
Cell b
10.0508
Å
Cell c
10.0508
Å
α angle
161.51
°
β angle
161.51
°
γ angle
26.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Ru4
Tc
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4712
eV/atom
Formation energy
0.4039
eV/atom
Corrected total energy
-65.3738
eV
Raw total energy
-65.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.1341
Total magnetisation
2.1303
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

TcRu TcRu3

Computed at

2023-03-18 02:55:58.163765

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: agm005485635).

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 agm005485635
data_agm005485635
_cell_length_a     10.05084
_cell_length_b     10.05084
_cell_length_c     10.05084
_cell_angle_alpha  161.51403
_cell_angle_beta   161.51403
_cell_angle_gamma  26.25908
_cell_volume       102.04028
_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 0.00000 0.00000 1.00000
  Tc2 Tc 0.28830 0.28830 0.00000 1.00000
  Tc3 Tc 0.71170 0.71170 0.00000 1.00000
  Ru1 Ru 0.14424 0.14424 0.00000 1.00000
  Ru2 Ru 0.42941 0.42941 0.00000 1.00000
  Ru3 Ru 0.57059 0.57059 0.00000 1.00000
  Ru4 Ru 0.85576 0.85576 0.00000 1.00000
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