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Sm2HfPd3

Alexandria ALEX

Alex-ID: agm017151502 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2HfPd3
Alex-ID
agm017151502
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
258.06
ų
Cell a
7.8770
Å
Cell b
7.8770
Å
Cell c
7.0559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HfPd3
Sm
4.00 · 33.3%
Hf
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.7134
eV/atom
Corrected total energy
-78.5191
eV
Raw total energy
-78.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.8500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

HfPd SmPd

Computed at

2025-04-14 05:21:48

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: agm017151502).

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 agm017151502
data_agm017151502
_cell_length_a     7.87702
_cell_length_b     7.87702
_cell_length_c     7.05588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.88281
_cell_volume       258.05618
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.33471 0.66529 0.00000 1.00000
  Sm4 Sm 0.66529 0.33471 0.00000 1.00000
  Hf1 Hf 0.33318 0.66682 0.50000 1.00000
  Hf2 Hf 0.66682 0.33318 0.50000 1.00000
  Pd1 Pd 0.81916 0.18084 0.28695 1.00000
  Pd2 Pd 0.50000 0.50000 0.73109 1.00000
  Pd3 Pd 0.18084 0.81916 0.71305 1.00000
  Pd4 Pd 0.81916 0.18084 0.71305 1.00000
  Pd5 Pd 0.18084 0.81916 0.28695 1.00000
  Pd6 Pd 0.50000 0.50000 0.26891 1.00000
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