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HoCd2Pd3

Alexandria ALEX

Alex-ID: agm034540985 · Space group: C2/m (#12)

Basic Information

Formula
HoCd2Pd3
Alex-ID
agm034540985
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.11
ų
Cell a
14.5739
Å
Cell b
14.5739
Å
Cell c
4.7405
Å
α angle
88.19
°
β angle
91.81
°
γ angle
153.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCd2Pd3
Ho
4.00 · 16.7%
Cd
8.00 · 33.3%
Pd
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-102.9809
eV
Raw total energy
-102.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
9.6956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Cd2Pd Ho2CdPd5 Cd9Pd2

Computed at

2025-04-14 06:46:55

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: agm034540985).

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 agm034540985
data_agm034540985
_cell_length_a     14.57388
_cell_length_b     14.57388
_cell_length_c     4.74046
_cell_angle_alpha  88.19182
_cell_angle_beta   91.80818
_cell_angle_gamma  153.55795
_cell_volume       448.11322
_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 0.29229 0.70771 0.24288 1.00000
  Ho2 Ho 0.70771 0.29229 0.75712 1.00000
  Ho3 Ho 0.54653 0.45347 0.76353 1.00000
  Ho4 Ho 0.45347 0.54653 0.23647 1.00000
  Cd1 Cd 0.37604 0.62396 0.72110 1.00000
  Cd2 Cd 0.78692 0.21308 0.24891 1.00000
  Cd3 Cd 0.21308 0.78692 0.75109 1.00000
  Cd4 Cd 0.62396 0.37604 0.27890 1.00000
  Cd5 Cd 0.12264 0.87736 0.29097 1.00000
  Cd6 Cd 0.04032 0.95968 0.76477 1.00000
  Cd7 Cd 0.95968 0.04032 0.23523 1.00000
  Cd8 Cd 0.87736 0.12264 0.70903 1.00000
  Pd1 Pd 0.55514 0.96528 0.74524 1.00000
  Pd2 Pd 0.03472 0.44486 0.74524 1.00000
  Pd3 Pd 0.44486 0.03472 0.25476 1.00000
  Pd4 Pd 0.96528 0.55514 0.25476 1.00000
  Pd5 Pd 0.35903 0.10450 0.79303 1.00000
  Pd6 Pd 0.89550 0.64097 0.79303 1.00000
  Pd7 Pd 0.78801 0.70756 0.26498 1.00000
  Pd8 Pd 0.29244 0.21199 0.26498 1.00000
  Pd9 Pd 0.21199 0.29244 0.73502 1.00000
  Pd10 Pd 0.70756 0.78801 0.73502 1.00000
  Pd11 Pd 0.64097 0.89550 0.20697 1.00000
  Pd12 Pd 0.10450 0.35903 0.20697 1.00000
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