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Ho5(SiTe)2

Alexandria ALEX

Alex-ID: agm005563752 · Space group: Cmce (#64)

Basic Information

Formula
Ho5(SiTe)2
Alex-ID
agm005563752
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
455.67
ų
Cell a
7.7387
Å
Cell b
7.7801
Å
Cell c
8.5000
Å
α angle
90.00
°
β angle
62.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(SiTe)2
Ho
10.00 · 55.6%
Si
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.9921
eV/atom
Corrected total energy
-97.9014
eV
Raw total energy
-97.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4072
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ho5Si3 Ho3SiTe2 Ho

Computed at

2023-06-03 09:37:39.774106

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: agm005563752).

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 agm005563752
data_agm005563752
_cell_length_a     7.73870
_cell_length_b     7.78008
_cell_length_c     8.50005
_cell_angle_alpha  90.00000
_cell_angle_beta   62.92123
_cell_angle_gamma  90.00000
_cell_volume       455.66891
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.45987 0.16506 0.75239 1.00000
  Ho4 Ho 0.78773 0.83494 0.75239 1.00000
  Ho5 Ho 0.28773 0.66506 0.75239 1.00000
  Ho6 Ho 0.95987 0.33494 0.75239 1.00000
  Ho7 Ho 0.54013 0.83494 0.24761 1.00000
  Ho8 Ho 0.21227 0.16506 0.24761 1.00000
  Ho9 Ho 0.71227 0.33494 0.24761 1.00000
  Ho10 Ho 0.04013 0.66506 0.24761 1.00000
  Si1 Si 0.13489 0.36693 1.00000 1.00000
  Si2 Si 0.86511 0.63307 0.00000 1.00000
  Si3 Si 0.36511 0.86693 0.00000 1.00000
  Si4 Si 0.63489 0.13307 1.00000 1.00000
  Te1 Te 0.20542 0.00000 0.58916 1.00000
  Te2 Te 0.70542 0.50000 0.58916 1.00000
  Te3 Te 0.79458 0.00000 0.41084 1.00000
  Te4 Te 0.29458 0.50000 0.41084 1.00000
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