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Sm2PHPd6

Alexandria ALEX

Alex-ID: agm007629037 · Space group: C2 (#5)

Basic Information

Formula
Sm2PHPd6
Alex-ID
agm007629037
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
166.64
ų
Cell a
5.7483
Å
Cell b
5.7468
Å
Cell c
6.4847
Å
α angle
102.15
°
β angle
104.08
°
γ angle
119.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PHPd6
Sm
2.00 · 20.0%
P
1.00 · 10.0%
H
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.7295
eV/atom
Corrected total energy
-56.5484
eV
Raw total energy
-56.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
4.3505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

Sm3(P3Pd10)2 SmPHPd Sm8PPd24 SmH4Pd

Computed at

2024-06-24 12:03:26.868967

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: agm007629037).

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 agm007629037
data_agm007629037
_cell_length_a     5.74829
_cell_length_b     5.74685
_cell_length_c     6.48467
_cell_angle_alpha  102.15322
_cell_angle_beta   104.08225
_cell_angle_gamma  119.40564
_cell_volume       166.63711
_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 0.40412 0.73001 0.16570 1.00000
  Sm2 Sm 0.56259 0.23753 0.83170 1.00000
  P1 P 0.96738 0.96716 0.99862 1.00000
  H1 H 0.21057 0.71142 0.49811 1.00000
  Pd1 Pd 0.97986 0.79843 0.30828 1.00000
  Pd2 Pd 0.95997 0.29131 0.29852 1.00000
  Pd3 Pd 0.46587 0.28912 0.28945 1.00000
  Pd4 Pd 0.48729 0.66892 0.68938 1.00000
  Pd5 Pd 0.99049 0.65952 0.69820 1.00000
  Pd6 Pd 0.99616 0.17352 0.70726 1.00000
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