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Ho5Te5Pd

Alexandria ALEX

Alex-ID: agm003673593 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Te5Pd
Alex-ID
agm003673593
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.37
ų
Cell a
6.1238
Å
Cell b
7.5018
Å
Cell c
8.5536
Å
α angle
107.21
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Te5Pd
Ho
5.00 · 45.5%
Te
5.00 · 45.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-1.2069
eV/atom
Corrected total energy
-57.0699
eV
Raw total energy
-57.0699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.3723
Total magnetisation
0.0184
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ho3Te4 Ho5Te6 HoPd

Computed at

2022-04-09 15:43:07.010824

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: agm003673593).

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 agm003673593
data_agm003673593
_cell_length_a     6.12379
_cell_length_b     7.50184
_cell_length_c     8.55360
_cell_angle_alpha  107.20926
_cell_angle_beta   90.00000
_cell_angle_gamma  114.08881
_cell_volume       339.36757
_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 0.84744 0.69489 0.15552 1.00000
  Ho2 Ho 0.84568 0.69137 0.68343 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.15432 0.30863 0.31657 1.00000
  Ho5 Ho 0.15256 0.30511 0.84448 1.00000
  Te1 Te 0.68049 0.36098 0.33355 1.00000
  Te2 Te 0.66564 0.33128 0.82635 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33436 0.66872 0.17365 1.00000
  Te5 Te 0.31951 0.63902 0.66645 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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