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Ho3Ge4Pd7

Alexandria ALEX

Alex-ID: agm005694031 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Ge4Pd7
Alex-ID
agm005694031
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.81
ų
Cell a
4.0917
Å
Cell b
8.0982
Å
Cell c
8.4098
Å
α angle
70.89
°
β angle
75.92
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ge4Pd7
Ho
3.00 · 21.4%
Ge
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.8505
eV/atom
Corrected total energy
-80.4615
eV
Raw total energy
-80.4615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ho5Ge7Pd9 Ho6Ge19Pd30 HoGePd2

Computed at

2023-06-29 16:24:03.960410

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: agm005694031).

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 agm005694031
data_agm005694031
_cell_length_a     4.09172
_cell_length_b     8.09816
_cell_length_c     8.40979
_cell_angle_alpha  70.89048
_cell_angle_beta   75.92033
_cell_angle_gamma  75.36665
_cell_volume       250.80519
_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 0.32509 0.17862 0.17119 1.00000
  Ho2 Ho 0.67491 0.82138 0.82881 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66285 0.43670 0.23761 1.00000
  Ge2 Ge 0.33715 0.56330 0.76239 1.00000
  Ge3 Ge 0.89131 0.89142 0.32596 1.00000
  Ge4 Ge 0.10869 0.10858 0.67404 1.00000
  Pd1 Pd 0.30714 0.85437 0.53136 1.00000
  Pd2 Pd 0.48917 0.23408 0.78757 1.00000
  Pd3 Pd 0.83055 0.41186 0.92704 1.00000
  Pd4 Pd 0.69286 0.14563 0.46864 1.00000
  Pd5 Pd 0.16945 0.58814 0.07296 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51083 0.76592 0.21243 1.00000
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