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Ho3Ag2Pd

Alexandria ALEX

Alex-ID: agm034976051 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Ag2Pd
Alex-ID
agm034976051
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.93
ų
Cell a
5.0470
Å
Cell b
8.0006
Å
Cell c
8.0254
Å
α angle
66.39
°
β angle
71.60
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ag2Pd
Ho
6.00 · 50.0%
Ag
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.5161
eV/atom
Corrected total energy
-55.4549
eV
Raw total energy
-55.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.6129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Ho4Ag3Pd HoPd

Computed at

2025-04-15 07:50:35

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: agm034976051).

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 agm034976051
data_agm034976051
_cell_length_a     5.04703
_cell_length_b     8.00063
_cell_length_c     8.02537
_cell_angle_alpha  66.39363
_cell_angle_beta   71.59504
_cell_angle_gamma  71.53942
_cell_volume       274.92714
_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 0.90950 0.42096 0.75953 1.00000
  Ho2 Ho 0.75053 0.26070 0.23832 1.00000
  Ho3 Ho 0.09050 0.57904 0.24047 1.00000
  Ho4 Ho 0.41755 0.91879 0.24599 1.00000
  Ho5 Ho 0.58245 0.08121 0.75401 1.00000
  Ho6 Ho 0.24947 0.73930 0.76168 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.16534 0.16392 0.50590 1.00000
  Ag4 Ag 0.83466 0.83608 0.49410 1.00000
  Pd1 Pd 0.66301 0.67592 0.99987 1.00000
  Pd2 Pd 0.33699 0.32408 0.00013 1.00000
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