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HoMg5Pd3

Alexandria ALEX

Alex-ID: agm003564367 · Space group: C2/m (#12)

Basic Information

Formula
HoMg5Pd3
Alex-ID
agm003564367
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.67
ų
Cell a
6.8918
Å
Cell b
6.8918
Å
Cell c
11.0001
Å
α angle
63.89
°
β angle
63.89
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg5Pd3
Ho
2.00 · 11.1%
Mg
10.00 · 55.6%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-63.2008
eV
Raw total energy
-63.2008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
6.9161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_190_spg12

Decomposition

Mg2Pd HoMgPd

Computed at

2022-03-25 01:26:38.724852

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: agm003564367).

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 agm003564367
data_agm003564367
_cell_length_a     6.89175
_cell_length_b     6.89175
_cell_length_c     11.00010
_cell_angle_alpha  63.89146
_cell_angle_beta   63.89146
_cell_angle_gamma  89.67725
_cell_volume       409.66635
_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 0.00092 0.00092 0.75043 1.00000
  Ho2 Ho 0.99908 0.99908 0.24957 1.00000
  Mg1 Mg 0.95028 0.42096 0.34925 1.00000
  Mg2 Mg 0.26799 0.73201 0.00000 1.00000
  Mg3 Mg 0.66507 0.66507 0.09391 1.00000
  Mg4 Mg 0.34791 0.34791 0.41003 1.00000
  Mg5 Mg 0.65209 0.65209 0.58997 1.00000
  Mg6 Mg 0.33493 0.33493 0.90609 1.00000
  Mg7 Mg 0.42096 0.95028 0.34925 1.00000
  Mg8 Mg 0.73201 0.26799 0.00000 1.00000
  Mg9 Mg 0.04972 0.57904 0.65075 1.00000
  Mg10 Mg 0.57904 0.04972 0.65075 1.00000
  Pd1 Pd 0.66087 0.66087 0.83455 1.00000
  Pd2 Pd 0.66178 0.66178 0.34048 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pd5 Pd 0.33913 0.33913 0.16545 1.00000
  Pd6 Pd 0.33822 0.33822 0.65952 1.00000
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