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Ho6TeRu2

Alexandria ALEX

Alex-ID: agm005696685 · Space group: Immm (#71)

Basic Information

Formula
Ho6TeRu2
Alex-ID
agm005696685
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
465.93
ų
Cell a
8.4808
Å
Cell b
8.4808
Å
Cell c
8.4808
Å
α angle
103.74
°
β angle
111.43
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6TeRu2
Ho
12.00 · 66.7%
Te
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.4927
eV/atom
Corrected total energy
-107.1982
eV
Raw total energy
-107.1982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
13.8423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ho7(TeRu)2 Ho5Ru2

Computed at

2023-07-09 07:53:48.649904

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: agm005696685).

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 agm005696685
data_agm005696685
_cell_length_a     8.48080
_cell_length_b     8.48080
_cell_length_c     8.48080
_cell_angle_alpha  103.74298
_cell_angle_beta   111.42856
_cell_angle_gamma  113.39652
_cell_volume       465.93107
_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
  Ho1 Ho 0.46585 0.28603 0.17981 1.00000
  Ho2 Ho 0.53415 0.71397 0.82019 1.00000
  Ho3 Ho 0.89378 0.71397 0.17981 1.00000
  Ho4 Ho 0.10622 0.28603 0.82019 1.00000
  Ho5 Ho 0.20672 0.76305 0.96977 1.00000
  Ho6 Ho 0.79328 0.23695 0.03023 1.00000
  Ho7 Ho 0.79328 0.76305 0.55632 1.00000
  Ho8 Ho 0.20672 0.23695 0.44368 1.00000
  Ho9 Ho 0.31500 0.98427 0.66926 1.00000
  Ho10 Ho 0.68500 0.01573 0.33074 1.00000
  Ho11 Ho 0.68500 0.35426 0.66926 1.00000
  Ho12 Ho 0.31500 0.64574 0.33074 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37184 0.87184 1.00000
  Ru2 Ru 0.50000 0.62816 0.12816 1.00000
  Ru3 Ru 0.33232 0.00000 0.33232 1.00000
  Ru4 Ru 0.66768 1.00000 0.66768 1.00000
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