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HoAg7Pd4

Alexandria ALEX

Alex-ID: agm003666810 · Space group: C2/m (#12)

Basic Information

Formula
HoAg7Pd4
Alex-ID
agm003666810
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.11
ų
Cell a
5.1073
Å
Cell b
8.7798
Å
Cell c
5.9618
Å
α angle
82.26
°
β angle
64.64
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAg7Pd4
Ho
1.00 · 8.3%
Ag
7.00 · 58.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4031
eV/atom
Formation energy
0.0953
eV/atom
Corrected total energy
-44.1654
eV
Raw total energy
-44.1654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
4.9938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ag3Pd HoPd3 Ag

Computed at

2022-04-20 12:42:33.000394

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: agm003666810).

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 agm003666810
data_agm003666810
_cell_length_a     5.10731
_cell_length_b     8.77979
_cell_length_c     5.96175
_cell_angle_alpha  82.25779
_cell_angle_beta   64.63776
_cell_angle_gamma  73.09077
_cell_volume       231.10601
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.78777 0.90852 0.51594 1.00000
  Ag2 Ag 0.21223 0.09148 0.48406 1.00000
  Ag3 Ag 0.04523 0.62083 0.28871 1.00000
  Ag4 Ag 0.95477 0.37917 0.71129 1.00000
  Ag5 Ag 0.34138 0.55908 0.75816 1.00000
  Ag6 Ag 0.50000 0.00000 0.00000 1.00000
  Ag7 Ag 0.65862 0.44092 0.24184 1.00000
  Pd1 Pd 0.57569 0.22409 0.62453 1.00000
  Pd2 Pd 0.42431 0.77591 0.37547 1.00000
  Pd3 Pd 0.71326 0.68541 0.88808 1.00000
  Pd4 Pd 0.28674 0.31459 0.11192 1.00000
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