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Te3Ru

Alexandria ALEX

Alex-ID: agm005519643 · Space group: Pnma (#62)

Basic Information

Formula
Te3Ru
Alex-ID
agm005519643
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
423.84
ų
Cell a
6.1798
Å
Cell b
6.3006
Å
Cell c
10.8855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Ru
Ru
4.00 · 25.0%
Te
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-74.7461
eV
Raw total energy
-74.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0835
eV
DOS at Fermi level
7.0275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1517_spg62

Decomposition

Te2Ru Te

Computed at

2023-07-29 02:19:35

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: agm005519643).

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 agm005519643
data_agm005519643
_cell_length_a     6.17982
_cell_length_b     6.30060
_cell_length_c     10.88546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.84231
_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
  Ru1 Ru 0.54348 0.96014 0.75000 1.00000
  Ru2 Ru 0.04348 0.53986 0.25000 1.00000
  Ru3 Ru 0.95652 0.46014 0.75000 1.00000
  Ru4 Ru 0.45652 0.03986 0.25000 1.00000
  Te1 Te 0.14525 0.08472 0.75000 1.00000
  Te2 Te 0.64525 0.41528 0.25000 1.00000
  Te3 Te 0.35475 0.58472 0.75000 1.00000
  Te4 Te 0.85475 0.91528 0.25000 1.00000
  Te5 Te 0.65222 0.28331 0.89963 1.00000
  Te6 Te 0.15222 0.21669 0.10037 1.00000
  Te7 Te 0.84778 0.78331 0.60037 1.00000
  Te8 Te 0.34778 0.71669 0.39963 1.00000
  Te9 Te 0.34778 0.71669 0.10037 1.00000
  Te10 Te 0.84778 0.78331 0.89963 1.00000
  Te11 Te 0.15222 0.21669 0.39963 1.00000
  Te12 Te 0.65222 0.28331 0.60037 1.00000
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