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Ho6Te3Ru

Alexandria ALEX

Alex-ID: agm003577892 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ho6Te3Ru
Alex-ID
agm003577892
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
570.67
ų
Cell a
3.9472
Å
Cell b
11.7959
Å
Cell c
12.6725
Å
α angle
104.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Te3Ru
Ho
12.00 · 60.0%
Te
6.00 · 30.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.7929
eV/atom
Corrected total energy
-108.2017
eV
Raw total energy
-108.2017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
15.3035
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_296_spg11

Decomposition

Ho6Te5Ru Ho6Te2Ru

Computed at

2022-04-01 08:20:02.237145

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: agm003577892).

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 agm003577892
data_agm003577892
_cell_length_a     3.94722
_cell_length_b     11.79594
_cell_length_c     12.67248
_cell_angle_alpha  104.72319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.67106
_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 0.75000 0.48768 0.65034 1.00000
  Ho2 Ho 0.25000 0.51232 0.34966 1.00000
  Ho3 Ho 0.75000 0.94559 0.14556 1.00000
  Ho4 Ho 0.25000 0.05441 0.85444 1.00000
  Ho5 Ho 0.75000 0.42206 0.11110 1.00000
  Ho6 Ho 0.25000 0.57794 0.88890 1.00000
  Ho7 Ho 0.75000 0.77796 0.32001 1.00000
  Ho8 Ho 0.25000 0.22204 0.67999 1.00000
  Ho9 Ho 0.75000 0.09297 0.43985 1.00000
  Ho10 Ho 0.25000 0.90703 0.56015 1.00000
  Ho11 Ho 0.75000 0.79383 0.76155 1.00000
  Ho12 Ho 0.25000 0.20617 0.23845 1.00000
  Te1 Te 0.75000 0.37284 0.85440 1.00000
  Te2 Te 0.25000 0.62716 0.14560 1.00000
  Te3 Te 0.75000 0.66920 0.51495 1.00000
  Te4 Te 0.25000 0.33080 0.48505 1.00000
  Te5 Te 0.75000 0.15734 0.04613 1.00000
  Te6 Te 0.25000 0.84266 0.95387 1.00000
  Ru1 Ru 0.75000 0.03918 0.68524 1.00000
  Ru2 Ru 0.25000 0.96082 0.31476 1.00000
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