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Te3Ru4

Alexandria ALEX

Alex-ID: agm005486934 · Space group: P6/mmm (#191)

Basic Information

Formula
Te3Ru4
Alex-ID
agm005486934
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
141.88
ų
Cell a
6.0163
Å
Cell b
6.0163
Å
Cell c
4.5260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Ru4
Te
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
1.4057
eV/atom
Formation energy
1.1909
eV/atom
Corrected total energy
-38.1921
eV
Raw total energy
-38.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.3502
Total magnetisation
0.6171
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Te2Ru Ru

Computed at

2023-03-18 01:27:19.109200

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: agm005486934).

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 agm005486934
data_agm005486934
_cell_length_a     6.01633
_cell_length_b     6.01633
_cell_length_c     4.52601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.87640
_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 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.25672 1.00000
  Ru2 Ru 0.00000 0.00000 0.74328 1.00000
  Ru3 Ru 0.66667 0.33333 0.50000 1.00000
  Ru4 Ru 0.33333 0.66667 0.50000 1.00000
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