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Ho5As7Pd9

Alexandria ALEX

Alex-ID: agm009342889 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ho5As7Pd9
Alex-ID
agm009342889
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
389.73
ų
Cell a
10.5067
Å
Cell b
10.5067
Å
Cell c
4.0766
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5As7Pd9
Ho
5.00 · 23.8%
As
7.00 · 33.3%
Pd
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.9483
eV/atom
Corrected total energy
-122.0882
eV
Raw total energy
-122.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7C9_4_spg174

Decomposition

HoAsPd Ho3As4Pd7 As2Pd

Computed at

2024-03-03 00:50:33.890535

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: agm009342889).

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 agm009342889
data_agm009342889
_cell_length_a     10.50667
_cell_length_b     10.50667
_cell_length_c     4.07660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       389.72549
_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 0.66667 0.33333 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.50000 1.00000
  Ho3 Ho 0.10637 0.23411 0.50000 1.00000
  Ho4 Ho 0.76589 0.87226 0.50000 1.00000
  Ho5 Ho 0.12774 0.89363 0.50000 1.00000
  As1 As 0.86170 0.28693 0.50000 1.00000
  As2 As 0.71307 0.57477 0.50000 1.00000
  As3 As 0.42523 0.13830 0.50000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  As5 As 0.31183 0.42823 0.00000 1.00000
  As6 As 0.57177 0.88360 0.00000 1.00000
  As7 As 0.11640 0.68817 0.00000 1.00000
  Pd1 Pd 0.60823 0.05408 0.50000 1.00000
  Pd2 Pd 0.94592 0.55415 0.50000 1.00000
  Pd3 Pd 0.44585 0.39177 0.50000 1.00000
  Pd4 Pd 0.84162 0.12655 0.00000 1.00000
  Pd5 Pd 0.87345 0.71507 0.00000 1.00000
  Pd6 Pd 0.28493 0.15838 0.00000 1.00000
  Pd7 Pd 0.07293 0.43323 0.00000 1.00000
  Pd8 Pd 0.56677 0.63970 0.00000 1.00000
  Pd9 Pd 0.36030 0.92707 0.00000 1.00000
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