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Te4Ru5

Alexandria ALEX

Alex-ID: agm005503748 · Space group: I4/mmm (#139)

Basic Information

Formula
Te4Ru5
Alex-ID
agm005503748
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.30
ų
Cell a
7.3877
Å
Cell b
7.3877
Å
Cell c
7.3877
Å
α angle
93.47
°
β angle
93.47
°
γ angle
151.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Ru5
Te
4.00 · 44.4%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4408
eV/atom
Formation energy
0.2181
eV/atom
Corrected total energy
-56.9830
eV
Raw total energy
-56.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.2302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_89_spg87

Decomposition

Te2Ru Ru

Computed at

2023-03-19 15:07:03.213444

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: agm005503748).

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 agm005503748
data_agm005503748
_cell_length_a     7.38769
_cell_length_b     7.38769
_cell_length_c     7.38769
_cell_angle_alpha  93.46651
_cell_angle_beta   93.46651
_cell_angle_gamma  151.53035
_cell_volume       186.30367
_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
  Te1 Te 0.28154 0.00000 0.28154 1.00000
  Te2 Te 0.71846 0.00000 0.71846 1.00000
  Te3 Te 0.00000 0.71846 0.71846 1.00000
  Te4 Te 0.00000 0.28154 0.28154 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.36139 0.63861 0.00000 1.00000
  Ru3 Ru 0.63861 0.36139 0.00000 1.00000
  Ru4 Ru 0.63861 0.63861 0.27722 1.00000
  Ru5 Ru 0.36139 0.36139 0.72278 1.00000
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