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Ho4(Al8Pd3)3

Alexandria ALEX

Alex-ID: agm005288601 · Space group: P-1 (#2)

Basic Information

Formula
Ho4(Al8Pd3)3
Alex-ID
agm005288601
Elements
3
Sites
37
Space group
P-1 (#2)
Crystal system
triclinic
Volume
637.71
ų
Cell a
7.5397
Å
Cell b
7.5358
Å
Cell c
13.1866
Å
α angle
84.53
°
β angle
100.89
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4(Al8Pd3)3
Ho
4.00 · 10.8%
Al
24.00 · 64.9%
Pd
9.00 · 24.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7094
eV/atom
Corrected total energy
-181.1907
eV
Raw total energy
-181.1907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
7.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C24_1_spg2

Decomposition

Ho4(Al8Pd3)3

Computed at

2023-05-18 12:24:03.207015

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: agm005288601).

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 agm005288601
data_agm005288601
_cell_length_a     7.53970
_cell_length_b     7.53579
_cell_length_c     13.18663
_cell_angle_alpha  84.52852
_cell_angle_beta   100.88802
_cell_angle_gamma  119.91715
_cell_volume       637.70501
_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 0.43820 0.83201 0.80920 1.00000
  Ho2 Ho 0.56180 0.16799 0.19080 1.00000
  Ho3 Ho 0.76857 0.50153 0.80912 1.00000
  Ho4 Ho 0.23143 0.49847 0.19088 1.00000
  Al1 Al 0.48194 0.16634 0.94407 1.00000
  Al2 Al 0.51806 0.83366 0.05593 1.00000
  Al3 Al 0.02062 0.16672 0.56112 1.00000
  Al4 Al 0.97938 0.83328 0.43888 1.00000
  Al5 Al 0.35363 0.83334 0.55941 1.00000
  Al6 Al 0.64637 0.16666 0.44059 1.00000
  Al7 Al 0.61704 0.83441 0.32929 1.00000
  Al8 Al 0.38296 0.16559 0.67071 1.00000
  Al9 Al 0.05658 0.49320 0.67098 1.00000
  Al10 Al 0.94342 0.50680 0.32902 1.00000
  Al11 Al 0.73090 0.84031 0.66974 1.00000
  Al12 Al 0.26910 0.15969 0.33026 1.00000
  Al13 Al 0.14778 0.50050 0.94404 1.00000
  Al14 Al 0.85222 0.49950 0.05596 1.00000
  Al15 Al 0.81714 0.83265 0.95356 1.00000
  Al16 Al 0.18286 0.16735 0.04644 1.00000
  Al17 Al 0.31361 0.50041 0.44070 1.00000
  Al18 Al 0.68639 0.49959 0.55930 1.00000
  Al19 Al 0.10283 0.83601 0.18363 1.00000
  Al20 Al 0.89717 0.16399 0.81637 1.00000
  Al21 Al 0.30890 0.37030 0.81524 1.00000
  Al22 Al 0.69110 0.62970 0.18476 1.00000
  Al23 Al 0.10297 0.95773 0.81633 1.00000
  Al24 Al 0.89703 0.04227 0.18367 1.00000
  Pd1 Pd 0.38768 0.50798 0.63820 1.00000
  Pd2 Pd 0.61232 0.49202 0.36180 1.00000
  Pd3 Pd 0.17147 0.82841 0.99995 1.00000
  Pd4 Pd 0.82853 0.17159 0.00005 1.00000
  Pd5 Pd 0.29523 0.83312 0.36187 1.00000
  Pd6 Pd 0.70477 0.16688 0.63813 1.00000
  Pd7 Pd 0.04642 0.82512 0.63761 1.00000
  Pd8 Pd 0.95358 0.17488 0.36239 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
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