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Ho3Ge5Pd6

Alexandria ALEX

Alex-ID: agm017688667 · Space group: Immm (#71)

Basic Information

Formula
Ho3Ge5Pd6
Alex-ID
agm017688667
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.84
ų
Cell a
8.0863
Å
Cell b
8.0863
Å
Cell c
8.0863
Å
α angle
147.94
°
β angle
114.04
°
γ angle
75.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ge5Pd6
Ho
3.00 · 21.4%
Ge
5.00 · 35.7%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.8115
eV/atom
Corrected total energy
-79.3403
eV
Raw total energy
-79.3402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Ho5Ge7Pd9 Ho3(GePd)4 GePd

Computed at

2025-01-22 12:34:49

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: agm017688667).

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 agm017688667
data_agm017688667
_cell_length_a     8.08631
_cell_length_b     8.08631
_cell_length_c     8.08631
_cell_angle_alpha  147.93870
_cell_angle_beta   114.03795
_cell_angle_gamma  75.23694
_cell_volume       251.83877
_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 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.29702 0.79702 0.50000 1.00000
  Ho3 Ho 0.70298 0.20298 0.50000 1.00000
  Ge1 Ge 0.69989 0.84205 0.85784 1.00000
  Ge2 Ge 0.30011 0.15795 0.14216 1.00000
  Ge3 Ge 0.98421 0.84205 0.14216 1.00000
  Ge4 Ge 0.01579 0.15795 0.85784 1.00000
  Ge5 Ge 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.66935 0.00000 0.66935 1.00000
  Pd2 Pd 0.33065 0.00000 0.33065 1.00000
  Pd3 Pd 0.41690 0.63878 0.77812 1.00000
  Pd4 Pd 0.58310 0.36122 0.22188 1.00000
  Pd5 Pd 0.86066 0.63878 0.22188 1.00000
  Pd6 Pd 0.13934 0.36122 0.77812 1.00000
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