Navigation

HEAS Data Platform · Materials Science Database

TeRu2

Alexandria ALEX

Alex-ID: agm005461605 · Space group: Pnnm (#58)

Basic Information

Formula
TeRu2
Alex-ID
agm005461605
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
100.71
ų
Cell a
4.3339
Å
Cell b
3.0891
Å
Cell c
7.5223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeRu2
Te
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5904
eV/atom
Formation energy
0.4234
eV/atom
Corrected total energy
-40.8462
eV
Raw total energy
-40.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
8.0112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_43_spg47

Decomposition

Te2Ru Ru

Computed at

2023-03-21 19:11:20.146228

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: agm005461605).

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 agm005461605
data_agm005461605
_cell_length_a     4.33390
_cell_length_b     3.08912
_cell_length_c     7.52227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.70781
_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 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.24433 0.66516 1.00000
  Ru2 Ru 0.00000 0.75567 0.33484 1.00000
  Ru3 Ru 0.50000 0.74433 0.83484 1.00000
  Ru4 Ru 0.50000 0.25567 0.16516 1.00000
Get direct link