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Ho3SiTe2

Alexandria ALEX

Alex-ID: agm033237053 · Space group: C2/m (#12)

Basic Information

Formula
Ho3SiTe2
Alex-ID
agm033237053
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.21
ų
Cell a
9.5897
Å
Cell b
9.5897
Å
Cell c
8.6432
Å
α angle
76.53
°
β angle
103.47
°
γ angle
154.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3SiTe2
Ho
6.00 · 50.0%
Si
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.1967
eV/atom
Corrected total energy
-65.2441
eV
Raw total energy
-65.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.8603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

Ho3SiTe2

Computed at

2024-12-23 18:40:31

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: agm033237053).

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 agm033237053
data_agm033237053
_cell_length_a     9.58972
_cell_length_b     9.58972
_cell_length_c     8.64323
_cell_angle_alpha  76.52597
_cell_angle_beta   103.47403
_cell_angle_gamma  154.50622
_cell_volume       332.21043
_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 0.32861 0.67139 0.88204 1.00000
  Ho2 Ho 0.67435 0.32565 0.56638 1.00000
  Ho3 Ho 0.67139 0.32861 0.11796 1.00000
  Ho4 Ho 0.01558 0.98442 0.25966 1.00000
  Ho5 Ho 0.98442 0.01558 0.74034 1.00000
  Ho6 Ho 0.32565 0.67435 0.43362 1.00000
  Si1 Si 0.83121 0.16879 0.66339 1.00000
  Si2 Si 0.16879 0.83121 0.33661 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.83954 0.16046 0.16405 1.00000
  Te3 Te 0.16046 0.83954 0.83595 1.00000
  Te4 Te 0.50000 0.50000 0.00000 1.00000
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