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SmY(HoPd2)2

Alexandria ALEX

Alex-ID: agm017153972 · Space group: P1 (#1)

Basic Information

Formula
SmY(HoPd2)2
Alex-ID
agm017153972
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
363.32
ų
Cell a
7.2411
Å
Cell b
7.2392
Å
Cell c
7.5178
Å
α angle
74.84
°
β angle
74.85
°
γ angle
78.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY(HoPd2)2
Sm
2.00 · 12.5%
Y
2.00 · 12.5%
Ho
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.9048
eV/atom
Corrected total energy
-96.7072
eV
Raw total energy
-96.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
10.4752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

SmHoPd2 YPd HoPd

Computed at

2024-11-03 07:04:42.361433

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: agm017153972).

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 agm017153972
data_agm017153972
_cell_length_a     7.24110
_cell_length_b     7.23920
_cell_length_c     7.51783
_cell_angle_alpha  74.84282
_cell_angle_beta   74.84954
_cell_angle_gamma  78.30951
_cell_volume       363.31849
_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
  Sm1 Sm 0.38043 0.42133 0.09773 1.00000
  Sm2 Sm 0.40984 0.94844 0.46033 1.00000
  Y1 Y 0.40742 0.94487 0.95965 1.00000
  Y2 Y 0.88360 0.92101 0.09692 1.00000
  Ho1 Ho 0.88422 0.92126 0.59928 1.00000
  Ho2 Ho 0.90527 0.44630 0.95985 1.00000
  Ho3 Ho 0.90729 0.44738 0.46148 1.00000
  Ho4 Ho 0.38214 0.42354 0.59921 1.00000
  Pd1 Pd 0.68751 0.22617 0.32802 1.00000
  Pd2 Pd 0.10161 0.14409 0.23660 1.00000
  Pd3 Pd 0.61009 0.64431 0.73436 1.00000
  Pd4 Pd 0.18092 0.72217 0.81831 1.00000
  Pd5 Pd 0.68520 0.22241 0.81529 1.00000
  Pd6 Pd 0.60803 0.64353 0.23722 1.00000
  Pd7 Pd 0.10542 0.14942 0.73642 1.00000
  Pd8 Pd 0.18154 0.72166 0.32876 1.00000
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