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Nd2Sm2HoPd2

Alexandria ALEX

Alex-ID: agm017480137 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2HoPd2
Alex-ID
agm017480137
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.67
ų
Cell a
6.6116
Å
Cell b
6.6116
Å
Cell c
9.2029
Å
α angle
64.44
°
β angle
115.56
°
γ angle
146.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2HoPd2
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.4876
eV/atom
Corrected total energy
-37.3689
eV
Raw total energy
-37.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Nd3Sm5 SmHoPd2 Nd

Computed at

2025-05-26 00:48:31

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: agm017480137).

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 agm017480137
data_agm017480137
_cell_length_a     6.61160
_cell_length_b     6.61160
_cell_length_c     9.20294
_cell_angle_alpha  64.44484
_cell_angle_beta   115.55516
_cell_angle_gamma  146.80650
_cell_volume       196.66672
_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 0.65557 0.34443 0.31408 1.00000
  Nd2 Nd 0.34443 0.65557 0.68592 1.00000
  Sm1 Sm 0.88483 0.11517 0.05835 1.00000
  Sm2 Sm 0.11517 0.88483 0.94165 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33791 0.66209 0.27189 1.00000
  Pd2 Pd 0.66209 0.33791 0.72811 1.00000
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