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Te5(HRu)2

Alexandria ALEX

Alex-ID: agm007257375 · Space group: P-1 (#2)

Basic Information

Formula
Te5(HRu)2
Alex-ID
agm007257375
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.56
ų
Cell a
4.9414
Å
Cell b
5.1700
Å
Cell c
8.7149
Å
α angle
82.19
°
β angle
79.90
°
γ angle
81.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5(HRu)2
Te
5.00 · 55.6%
H
2.00 · 22.2%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4064
eV/atom
Formation energy
0.1644
eV/atom
Corrected total energy
-39.2604
eV
Raw total energy
-39.2604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
4.6677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_115_spg12

Decomposition

TeH2 Te2Ru

Computed at

2024-05-29 05:35:26.734985

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: agm007257375).

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 agm007257375
data_agm007257375
_cell_length_a     4.94142
_cell_length_b     5.17004
_cell_length_c     8.71486
_cell_angle_alpha  82.19488
_cell_angle_beta   79.89658
_cell_angle_gamma  81.83820
_cell_volume       215.55944
_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 0.74764 0.84430 0.59718 1.00000
  Te2 Te 0.25236 0.15570 0.40282 1.00000
  Te3 Te 0.73055 0.57997 0.21910 1.00000
  Te4 Te 0.26945 0.42003 0.78090 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60445 0.35147 0.81745 1.00000
  H2 H 0.39555 0.64853 0.18255 1.00000
  Ru1 Ru 0.79265 0.05499 0.30064 1.00000
  Ru2 Ru 0.20735 0.94501 0.69936 1.00000
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