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Na(Ho2Pd)4

Alexandria ALEX

Alex-ID: agm097987705 · Space group: Pm (#6)

Basic Information

Formula
Na(Ho2Pd)4
Alex-ID
agm097987705
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
341.45
ų
Cell a
3.9918
Å
Cell b
10.0635
Å
Cell c
9.1119
Å
α angle
68.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ho2Pd)4
Na
1.00 · 7.7%
Ho
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.4616
eV/atom
Corrected total energy
-64.7193
eV
Raw total energy
-64.7193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1736_spg8

Decomposition

Ho2Pd Na

Computed at

2025-06-17 01:07:24

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: agm097987705).

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 agm097987705
data_agm097987705
_cell_length_a     3.99181
_cell_length_b     10.06348
_cell_length_c     9.11195
_cell_angle_alpha  68.87868
_cell_angle_beta   89.99833
_cell_angle_gamma  90.00041
_cell_volume       341.44990
_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
  Na1 Na 0.26935 0.12441 0.98235 1.00000
  Ho1 Ho 0.76925 0.14226 0.27682 1.00000
  Ho2 Ho 0.76923 0.54996 0.08153 1.00000
  Ho3 Ho 0.76919 0.79198 0.56821 1.00000
  Ho4 Ho 0.76921 0.12958 0.68303 1.00000
  Ho5 Ho 0.26919 0.76196 0.26220 1.00000
  Ho6 Ho 0.26921 0.38066 0.40890 1.00000
  Ho7 Ho 0.26915 0.48315 0.74550 1.00000
  Ho8 Ho 0.26921 0.81823 0.85818 1.00000
  Pd1 Pd 0.76924 0.90270 0.02395 1.00000
  Pd2 Pd 0.26930 0.35073 0.09572 1.00000
  Pd3 Pd 0.76919 0.54649 0.48496 1.00000
  Pd4 Pd 0.26925 0.01789 0.52864 1.00000
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