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Ho6Tc2Pd

Alexandria ALEX

Alex-ID: agm005807024 · Space group: Immm (#71)

Basic Information

Formula
Ho6Tc2Pd
Alex-ID
agm005807024
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
446.56
ų
Cell a
8.3431
Å
Cell b
8.3431
Å
Cell c
8.3431
Å
α angle
107.34
°
β angle
111.02
°
γ angle
110.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tc2Pd
Ho
12.00 · 66.7%
Tc
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.2471
eV/atom
Corrected total energy
-111.2398
eV
Raw total energy
-111.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
17.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ho3Tc HoTc2 HoPd

Computed at

2023-07-09 19:17:29.661214

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: agm005807024).

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 agm005807024
data_agm005807024
_cell_length_a     8.34309
_cell_length_b     8.34309
_cell_length_c     8.34309
_cell_angle_alpha  107.33577
_cell_angle_beta   111.02392
_cell_angle_gamma  110.07630
_cell_volume       446.55738
_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 0.56566 0.74242 0.82323 1.00000
  Ho2 Ho 0.43434 0.25758 0.17677 1.00000
  Ho3 Ho 0.08081 0.25758 0.82323 1.00000
  Ho4 Ho 0.91919 0.74242 0.17677 1.00000
  Ho5 Ho 0.80284 0.73737 0.54021 1.00000
  Ho6 Ho 0.19716 0.26263 0.45979 1.00000
  Ho7 Ho 0.19716 0.73737 0.93452 1.00000
  Ho8 Ho 0.80284 0.26263 0.06548 1.00000
  Ho9 Ho 0.68955 0.35543 0.66588 1.00000
  Ho10 Ho 0.31045 0.64457 0.33412 1.00000
  Ho11 Ho 0.31045 0.97633 0.66588 1.00000
  Ho12 Ho 0.68955 0.02367 0.33412 1.00000
  Tc1 Tc 0.50000 0.38382 0.88382 1.00000
  Tc2 Tc 0.50000 0.61618 0.11618 1.00000
  Tc3 Tc 0.67350 0.00000 0.67350 1.00000
  Tc4 Tc 0.32650 1.00000 0.32650 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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