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Sm8HfPd4

Alexandria ALEX

Alex-ID: agm097572471 · Space group: Pm (#6)

Basic Information

Formula
Sm8HfPd4
Alex-ID
agm097572471
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
351.09
ų
Cell a
3.7513
Å
Cell b
10.3675
Å
Cell c
10.0469
Å
α angle
63.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8HfPd4
Sm
8.00 · 61.5%
Hf
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.4445
eV/atom
Corrected total energy
-74.2909
eV
Raw total energy
-74.2908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
15.9587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Sm3Pd Hf SmPd

Computed at

2025-06-18 01:54:27

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: agm097572471).

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 agm097572471
data_agm097572471
_cell_length_a     3.75130
_cell_length_b     10.36748
_cell_length_c     10.04686
_cell_angle_alpha  63.96670
_cell_angle_beta   89.99725
_cell_angle_gamma  90.00388
_cell_volume       351.09356
_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 0.23083 0.10229 0.27253 1.00000
  Sm2 Sm 0.73078 0.69823 0.99982 1.00000
  Sm3 Sm 0.23081 0.66592 0.68999 1.00000
  Sm4 Sm 0.23059 0.26693 0.72453 1.00000
  Sm5 Sm 0.23076 0.72908 0.29651 1.00000
  Sm6 Sm 0.73048 0.38317 0.36952 1.00000
  Sm7 Sm 0.73061 0.35676 0.96331 1.00000
  Sm8 Sm 0.73097 0.00531 0.62959 1.00000
  Hf1 Hf 0.73079 0.01261 0.04023 1.00000
  Pd1 Pd 0.23089 0.93745 0.88741 1.00000
  Pd2 Pd 0.23069 0.45721 0.12733 1.00000
  Pd3 Pd 0.73090 0.52936 0.56459 1.00000
  Pd4 Pd 0.73090 0.85567 0.43462 1.00000
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