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Pr2Nd2HoPd2

Alexandria ALEX

Alex-ID: agm017982239 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2HoPd2
Alex-ID
agm017982239
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.21
ų
Cell a
6.6306
Å
Cell b
6.6306
Å
Cell c
9.2506
Å
α angle
65.10
°
β angle
114.90
°
γ angle
146.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2HoPd2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Ho
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.4743
eV/atom
Corrected total energy
-37.3970
eV
Raw total energy
-37.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Nd7Pd3 NdPd Pr HoPd

Computed at

2025-05-26 00:53:43

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: agm017982239).

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 agm017982239
data_agm017982239
_cell_length_a     6.63064
_cell_length_b     6.63064
_cell_length_c     9.25062
_cell_angle_alpha  65.09724
_cell_angle_beta   114.90276
_cell_angle_gamma  146.57578
_cell_volume       201.21490
_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
  Pr1 Pr 0.65623 0.34377 0.31365 1.00000
  Pr2 Pr 0.34377 0.65623 0.68635 1.00000
  Nd1 Nd 0.88475 0.11525 0.05922 1.00000
  Nd2 Nd 0.11525 0.88475 0.94078 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.34057 0.65943 0.27840 1.00000
  Pd2 Pd 0.65943 0.34057 0.72160 1.00000
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