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Ho3Ga7Pd2

Alexandria ALEX

Alex-ID: agm024885225 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Ga7Pd2
Alex-ID
agm024885225
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.32
ų
Cell a
9.1310
Å
Cell b
9.1310
Å
Cell c
9.1310
Å
α angle
34.97
°
β angle
34.97
°
γ angle
34.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga7Pd2
Ho
3.00 · 25.0%
Ga
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.6494
eV/atom
Corrected total energy
-53.1189
eV
Raw total energy
-53.1189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ho3(Ga3Pd)2 HoGa2Pd Ho4Ga12Pd

Computed at

2025-05-16 08:15:45

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: agm024885225).

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 agm024885225
data_agm024885225
_cell_length_a     9.13105
_cell_length_b     9.13105
_cell_length_c     9.13105
_cell_angle_alpha  34.97270
_cell_angle_beta   34.97270
_cell_angle_gamma  34.97270
_cell_volume       223.31942
_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 0.00000 0.00000 1.00000
  Ho2 Ho 0.85770 0.85770 0.85770 1.00000
  Ho3 Ho 0.14230 0.14230 0.14230 1.00000
  Ga1 Ga 0.07072 0.58719 0.58719 1.00000
  Ga2 Ga 0.58719 0.58719 0.07072 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.92928 0.41281 0.41281 1.00000
  Ga5 Ga 0.58719 0.07072 0.58719 1.00000
  Ga6 Ga 0.41281 0.41281 0.92928 1.00000
  Ga7 Ga 0.41281 0.92928 0.41281 1.00000
  Pd1 Pd 0.33695 0.33695 0.33695 1.00000
  Pd2 Pd 0.66305 0.66305 0.66305 1.00000
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