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Ho2MnPd9

Alexandria ALEX

Alex-ID: agm005885751 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho2MnPd9
Alex-ID
agm005885751
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
199.61
ų
Cell a
4.0649
Å
Cell b
4.0649
Å
Cell c
12.0805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MnPd9
Ho
2.00 · 16.7%
Mn
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.6492
eV/atom
Corrected total energy
-72.8528
eV
Raw total energy
-72.8528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.5407
Total magnetisation
4.1540
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

MnPd3 HoPd3

Computed at

2023-07-24 11:30:34.084369

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: agm005885751).

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 agm005885751
data_agm005885751
_cell_length_a     4.06488
_cell_length_b     4.06488
_cell_length_c     12.08049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.60913
_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 0.32718 1.00000
  Ho2 Ho 0.00000 0.00000 0.67282 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.32813 1.00000
  Pd3 Pd 0.50000 0.50000 0.67187 1.00000
  Pd4 Pd 0.50000 0.00000 0.15526 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.84474 1.00000
  Pd7 Pd 0.00000 0.50000 0.15526 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.84474 1.00000
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