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Ho3(CdPd2)2

Alexandria ALEX

Alex-ID: agm003342811 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(CdPd2)2
Alex-ID
agm003342811
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.37
ų
Cell a
4.4014
Å
Cell b
5.2916
Å
Cell c
9.1295
Å
α angle
90.35
°
β angle
90.00
°
γ angle
114.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(CdPd2)2
Ho
3.00 · 33.3%
Cd
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.6985
eV/atom
Corrected total energy
-42.6402
eV
Raw total energy
-42.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_427_spg12

Decomposition

Ho2CdPd5 Ho2CdPd2 HoCdPd

Computed at

2022-01-30 00:12:14.538739

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: agm003342811).

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 agm003342811
data_agm003342811
_cell_length_a     4.40142
_cell_length_b     5.29164
_cell_length_c     9.12949
_cell_angle_alpha  90.34915
_cell_angle_beta   90.00000
_cell_angle_gamma  114.57503
_cell_volume       193.36722
_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 0.36719 0.73437 0.61185 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.63281 0.26563 0.38815 1.00000
  Cd1 Cd 0.33261 0.66521 0.21738 1.00000
  Cd2 Cd 0.66739 0.33479 0.78262 1.00000
  Pd1 Pd 0.70048 0.40097 0.08743 1.00000
  Pd2 Pd 0.07484 0.14968 0.62542 1.00000
  Pd3 Pd 0.92516 0.85032 0.37458 1.00000
  Pd4 Pd 0.29952 0.59903 0.91257 1.00000
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