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Ho(ScTe)3

Alexandria ALEX

Alex-ID: agm003548933 · Space group: R-3 (#148)

Basic Information

Formula
Ho(ScTe)3
Alex-ID
agm003548933
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
368.29
ų
Cell a
8.5781
Å
Cell b
8.5781
Å
Cell c
7.6110
Å
α angle
55.70
°
β angle
55.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ScTe)3
Ho
2.00 · 14.3%
Sc
6.00 · 42.9%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.8990
eV/atom
Corrected total energy
-78.5822
eV
Raw total energy
-78.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0973
Total magnetisation
1.6013
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Ho5Te6 Sc2Te Sc3Te2

Computed at

2022-04-04 07:26:11.907169

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: agm003548933).

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 agm003548933
data_agm003548933
_cell_length_a     8.57813
_cell_length_b     8.57813
_cell_length_c     7.61102
_cell_angle_alpha  55.69947
_cell_angle_beta   55.69947
_cell_angle_gamma  60.00000
_cell_volume       368.28694
_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 0.33074 0.33074 0.00777 1.00000
  Ho2 Ho 0.66926 0.66926 0.99223 1.00000
  Sc1 Sc 0.16946 0.68074 0.22217 1.00000
  Sc2 Sc 0.92763 0.16946 0.22217 1.00000
  Sc3 Sc 0.68074 0.92763 0.22217 1.00000
  Sc4 Sc 0.31926 0.07237 0.77783 1.00000
  Sc5 Sc 0.07237 0.83054 0.77783 1.00000
  Sc6 Sc 0.83054 0.31926 0.77783 1.00000
  Te1 Te 0.48070 0.69997 0.72957 1.00000
  Te2 Te 0.69997 0.08976 0.72957 1.00000
  Te3 Te 0.08976 0.48070 0.72957 1.00000
  Te4 Te 0.91024 0.51930 0.27043 1.00000
  Te5 Te 0.30003 0.91024 0.27043 1.00000
  Te6 Te 0.51930 0.30003 0.27043 1.00000
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