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HoAsPd

Alexandria ALEX

Alex-ID: agm005683528 · Space group: P2_1/m (#11)

Basic Information

Formula
HoAsPd
Alex-ID
agm005683528
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
346.19
ų
Cell a
4.1121
Å
Cell b
7.0074
Å
Cell c
12.0149
Å
α angle
89.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAsPd
Ho
6.00 · 33.3%
As
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.1889
eV/atom
Corrected total energy
-107.9251
eV
Raw total energy
-107.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0977
eV
DOS at Fermi level
3.2652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

HoAsPd

Computed at

2023-06-16 21:24:03.731390

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: agm005683528).

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 agm005683528
data_agm005683528
_cell_length_a     4.11207
_cell_length_b     7.00742
_cell_length_c     12.01486
_cell_angle_alpha  89.49049
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.19499
_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 0.53336 0.37619 1.00000
  Ho2 Ho 0.25000 0.96297 0.70697 1.00000
  Ho3 Ho 0.75000 0.03703 0.29303 1.00000
  Ho4 Ho 0.75000 0.66972 0.07803 1.00000
  Ho5 Ho 0.25000 0.46664 0.62381 1.00000
  Ho6 Ho 0.25000 0.33028 0.92197 1.00000
  As1 As 0.25000 0.74652 0.91291 1.00000
  As2 As 0.75000 0.25636 0.75028 1.00000
  As3 As 0.75000 0.74968 0.58172 1.00000
  As4 As 0.75000 0.25348 0.08709 1.00000
  As5 As 0.25000 0.25032 0.41828 1.00000
  As6 As 0.25000 0.74364 0.24972 1.00000
  Pd1 Pd 0.25000 0.99907 0.09108 1.00000
  Pd2 Pd 0.25000 0.85638 0.45760 1.00000
  Pd3 Pd 0.75000 0.62463 0.79276 1.00000
  Pd4 Pd 0.75000 0.14362 0.54240 1.00000
  Pd5 Pd 0.25000 0.37537 0.20724 1.00000
  Pd6 Pd 0.75000 0.00093 0.90892 1.00000
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