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NdHoPd

Alexandria ALEX

Alex-ID: agm005668967 · Space group: P2_1/c (#14)

Basic Information

Formula
NdHoPd
Alex-ID
agm005668967
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
335.05
ų
Cell a
7.0838
Å
Cell b
6.7277
Å
Cell c
7.2955
Å
α angle
105.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHoPd
Nd
4.00 · 33.3%
Ho
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-0.4584
eV/atom
Corrected total energy
-63.6761
eV
Raw total energy
-63.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
14.7034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_44_spg14

Decomposition

HoPd Nd

Computed at

2023-06-18 06:10:51.993533

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: agm005668967).

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 agm005668967
data_agm005668967
_cell_length_a     7.08377
_cell_length_b     6.72768
_cell_length_c     7.29549
_cell_angle_alpha  105.49462
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.04756
_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
  Nd1 Nd 0.33692 0.19447 0.93845 1.00000
  Nd2 Nd 0.66308 0.80553 0.06155 1.00000
  Nd3 Nd 0.83692 0.30553 0.56155 1.00000
  Nd4 Nd 0.16308 0.69447 0.43845 1.00000
  Ho1 Ho 0.84382 0.32004 0.07042 1.00000
  Ho2 Ho 0.65618 0.82004 0.57042 1.00000
  Ho3 Ho 0.15618 0.67996 0.92958 1.00000
  Ho4 Ho 0.34382 0.17996 0.42958 1.00000
  Pd1 Pd 0.47121 0.51845 0.71758 1.00000
  Pd2 Pd 0.52879 0.48155 0.28242 1.00000
  Pd3 Pd 0.02879 0.01845 0.21758 1.00000
  Pd4 Pd 0.97121 0.98155 0.78242 1.00000
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