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Th4Te4Ru

Alexandria ALEX

Alex-ID: agm014919683 · Space group: C2/m (#12)

Basic Information

Formula
Th4Te4Ru
Alex-ID
agm014919683
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.83
ų
Cell a
7.8248
Å
Cell b
7.8248
Å
Cell c
11.0003
Å
α angle
60.36
°
β angle
119.64
°
γ angle
148.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Te4Ru
Th
4.00 · 44.4%
Te
4.00 · 44.4%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.0490
eV/atom
Corrected total energy
-60.9727
eV
Raw total energy
-60.9727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
5.1928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_91_spg5

Decomposition

Th7Te12 ThTe Th2TeRu

Computed at

2024-12-11 23:30:52

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: agm014919683).

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 agm014919683
data_agm014919683
_cell_length_a     7.82483
_cell_length_b     7.82483
_cell_length_c     11.00030
_cell_angle_alpha  60.36429
_cell_angle_beta   119.63571
_cell_angle_gamma  148.51118
_cell_volume       301.82549
_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
  Th1 Th 0.31169 0.68831 0.22197 1.00000
  Th2 Th 0.68831 0.31169 0.77803 1.00000
  Th3 Th 0.92022 0.07978 0.58664 1.00000
  Th4 Th 0.07978 0.92022 0.41336 1.00000
  Te1 Te 0.68863 0.31137 0.29894 1.00000
  Te2 Te 0.89423 0.10577 0.08561 1.00000
  Te3 Te 0.31137 0.68863 0.70106 1.00000
  Te4 Te 0.10577 0.89423 0.91439 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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