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Ho(PdAu2)2

Alexandria ALEX

Alex-ID: agm005841585 · Space group: I-42d (#122)

Basic Information

Formula
Ho(PdAu2)2
Alex-ID
agm005841585
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
278.46
ų
Cell a
7.1290
Å
Cell b
7.1292
Å
Cell c
7.1294
Å
α angle
110.90
°
β angle
110.90
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(PdAu2)2
Ho
2.00 · 14.3%
Pd
4.00 · 28.6%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-0.3029
eV/atom
Corrected total energy
-60.3873
eV
Raw total energy
-60.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.5375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

PdAu17 HoAu4 Ho2Pd5Au

Computed at

2023-10-14 10:35:49

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: agm005841585).

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 agm005841585
data_agm005841585
_cell_length_a     7.12895
_cell_length_b     7.12916
_cell_length_c     7.12944
_cell_angle_alpha  110.90142
_cell_angle_beta   110.89927
_cell_angle_gamma  106.63992
_cell_volume       278.45760
_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 0.24986 0.75007 0.49995 1.00000
  Ho2 Ho 0.00003 0.99986 0.99987 1.00000
  Pd1 Pd 0.62518 0.54811 0.42305 1.00000
  Pd2 Pd 0.12507 0.20197 0.57710 1.00000
  Pd3 Pd 0.79799 0.37503 0.92305 1.00000
  Pd4 Pd 0.45188 0.87495 0.07704 1.00000
  Au1 Au 0.72761 0.99372 0.56874 1.00000
  Au2 Au 0.52230 0.59118 0.76598 1.00000
  Au3 Au 0.42501 0.15905 0.43132 1.00000
  Au4 Au 0.84110 0.27220 0.26600 1.00000
  Au5 Au 0.00634 0.57486 0.73387 1.00000
  Au6 Au 0.82501 0.75644 0.23384 1.00000
  Au7 Au 0.24368 0.47759 0.06885 1.00000
  Au8 Au 0.40895 0.17495 0.93136 1.00000
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