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Ho5Ga11Pd6

Alexandria ALEX

Alex-ID: agm008608300 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ho5Ga11Pd6
Alex-ID
agm008608300
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
410.72
ų
Cell a
9.8172
Å
Cell b
9.8172
Å
Cell c
4.2615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Ga11Pd6
Ho
5.00 · 22.7%
Ga
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.7473
eV/atom
Corrected total energy
-103.8123
eV
Raw total energy
-103.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
6.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

HoGa2Pd GaPd

Computed at

2024-04-21 21:04:27.781142

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: agm008608300).

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 agm008608300
data_agm008608300
_cell_length_a     9.81725
_cell_length_b     9.81725
_cell_length_c     4.26151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.15834
_cell_volume       410.71562
_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 0.02860 0.68956 0.00000 1.00000
  Ho2 Ho 0.31044 0.97140 0.00000 1.00000
  Ho3 Ho 0.68956 0.02860 0.00000 1.00000
  Ho4 Ho 0.97140 0.31044 0.00000 1.00000
  Ho5 Ho 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.28125 0.28125 0.00000 1.00000
  Ga2 Ga 0.71875 0.71875 0.00000 1.00000
  Ga3 Ga 0.71802 0.28198 0.50000 1.00000
  Ga4 Ga 0.85931 0.54040 0.50000 1.00000
  Ga5 Ga 0.16523 0.16523 0.50000 1.00000
  Ga6 Ga 0.83477 0.83477 0.50000 1.00000
  Ga7 Ga 0.14069 0.45960 0.50000 1.00000
  Ga8 Ga 0.28198 0.71802 0.50000 1.00000
  Ga9 Ga 0.54040 0.85931 0.50000 1.00000
  Ga10 Ga 0.00000 0.00000 0.00000 1.00000
  Ga11 Ga 0.45960 0.14069 0.50000 1.00000
  Pd1 Pd 0.89933 0.10067 0.50000 1.00000
  Pd2 Pd 0.53373 0.27167 0.00000 1.00000
  Pd3 Pd 0.46627 0.72833 0.00000 1.00000
  Pd4 Pd 0.10067 0.89933 0.50000 1.00000
  Pd5 Pd 0.72833 0.46627 0.00000 1.00000
  Pd6 Pd 0.27167 0.53373 0.00000 1.00000
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