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Ho2(As2Pd7)3

Alexandria ALEX

Alex-ID: agm005585960 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ho2(As2Pd7)3
Alex-ID
agm005585960
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
486.00
ų
Cell a
8.8251
Å
Cell b
8.8251
Å
Cell c
8.8251
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(As2Pd7)3
Ho
2.00 · 6.9%
As
6.00 · 20.7%
Pd
21.00 · 72.4%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.5132
eV/atom
Corrected total energy
-160.9864
eV
Raw total energy
-160.9864
eV

Electronic Structure

Indirect band gap
0.1040
eV
Direct band gap
0.1394
eV
DOS at Fermi level
12.0457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

HoAsPd5 AsPd3 AsPd2

Computed at

2023-06-09 00:08:39.870587

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: agm005585960).

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 agm005585960
data_agm005585960
_cell_length_a     8.82506
_cell_length_b     8.82507
_cell_length_c     8.82507
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99998
_cell_angle_gamma  59.99997
_cell_volume       486.00272
_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 0.75000 0.75000 0.75000 1.00000
  Ho2 Ho 0.25000 0.25000 0.25000 1.00000
  As1 As 0.26191 0.73809 0.26191 1.00000
  As2 As 0.73809 0.26191 0.26191 1.00000
  As3 As 0.73809 0.73809 0.26191 1.00000
  As4 As 0.73809 0.26191 0.73809 1.00000
  As5 As 0.26191 0.73809 0.73809 1.00000
  As6 As 0.26191 0.26191 0.73809 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.61760 0.61760 0.14721 1.00000
  Pd3 Pd 0.61760 0.61760 0.61760 1.00000
  Pd4 Pd 0.61760 0.14721 0.61760 1.00000
  Pd5 Pd 0.14721 0.61760 0.61760 1.00000
  Pd6 Pd 0.38240 0.38240 0.85279 1.00000
  Pd7 Pd 0.38240 0.38240 0.38240 1.00000
  Pd8 Pd 0.38240 0.85279 0.38240 1.00000
  Pd9 Pd 0.85279 0.38240 0.38240 1.00000
  Pd10 Pd 0.65151 1.00000 0.34849 1.00000
  Pd11 Pd 0.00000 0.65151 0.34849 1.00000
  Pd12 Pd 0.00000 0.00000 0.34849 1.00000
  Pd13 Pd 1.00000 0.65151 0.00000 1.00000
  Pd14 Pd 0.65151 1.00000 1.00000 1.00000
  Pd15 Pd 0.00000 0.00000 0.65151 1.00000
  Pd16 Pd 0.00000 0.34849 1.00000 1.00000
  Pd17 Pd 0.00000 0.34849 0.65151 1.00000
  Pd18 Pd 0.65151 0.34849 1.00000 1.00000
  Pd19 Pd 0.34849 0.00000 0.65151 1.00000
  Pd20 Pd 0.34849 0.00000 0.00000 1.00000
  Pd21 Pd 0.34849 0.65151 0.00000 1.00000
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