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YHo2Te3

Alexandria ALEX

Alex-ID: agm005643465 · Space group: R-3c (#167)

Basic Information

Formula
YHo2Te3
Alex-ID
agm005643465
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
351.42
ų
Cell a
7.2551
Å
Cell b
7.2551
Å
Cell c
8.7737
Å
α angle
65.58
°
β angle
65.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2Te3
Y
2.00 · 16.7%
Ho
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.2896
eV/atom
Corrected total energy
-65.5658
eV
Raw total energy
-65.5658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

HoTe YTe

Computed at

2023-08-25 10:01:26.920336

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: agm005643465).

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 agm005643465
data_agm005643465
_cell_length_a     7.25508
_cell_length_b     7.25508
_cell_length_c     8.77374
_cell_angle_alpha  65.57801
_cell_angle_beta   65.57801
_cell_angle_gamma  60.00001
_cell_volume       351.42230
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16635 0.16635 0.50095 1.00000
  Ho2 Ho 0.33365 0.33365 0.99905 1.00000
  Ho3 Ho 0.83365 0.83365 0.49905 1.00000
  Ho4 Ho 0.66635 0.66635 0.00095 1.00000
  Te1 Te 0.91836 0.58164 0.25000 1.00000
  Te2 Te 0.25000 0.91836 0.25000 1.00000
  Te3 Te 0.75000 0.08164 0.75000 1.00000
  Te4 Te 0.41836 0.75000 0.75000 1.00000
  Te5 Te 0.08164 0.41836 0.75000 1.00000
  Te6 Te 0.58164 0.25000 0.25000 1.00000
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