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Nd2Y2HoPd2

Alexandria ALEX

Alex-ID: agm017335410 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y2HoPd2
Alex-ID
agm017335410
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.12
ų
Cell a
6.6187
Å
Cell b
6.6187
Å
Cell c
9.2204
Å
α angle
63.57
°
β angle
116.43
°
γ angle
147.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y2HoPd2
Nd
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.5112
eV/atom
Corrected total energy
-41.0134
eV
Raw total energy
-41.0134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5098
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

YPd Y3Pd Nd HoPd

Computed at

2025-06-01 07:27:25

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: agm017335410).

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 agm017335410
data_agm017335410
_cell_length_a     6.61872
_cell_length_b     6.61872
_cell_length_c     9.22039
_cell_angle_alpha  63.57166
_cell_angle_beta   116.42834
_cell_angle_gamma  147.33933
_cell_volume       193.11985
_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 0.34328 0.65672 0.18470 1.00000
  Nd2 Nd 0.65672 0.34328 0.81530 1.00000
  Y1 Y 0.11486 0.88514 0.44147 1.00000
  Y2 Y 0.88514 0.11486 0.55853 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66452 0.33548 0.23575 1.00000
  Pd2 Pd 0.33548 0.66452 0.76425 1.00000
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