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SmP2Pd3

Alexandria ALEX

Alex-ID: agm005770194 · Space group: C2/m (#12)

Basic Information

Formula
SmP2Pd3
Alex-ID
agm005770194
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.67
ų
Cell a
3.9830
Å
Cell b
8.3673
Å
Cell c
9.8958
Å
α angle
107.45
°
β angle
90.00
°
γ angle
103.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmP2Pd3
Sm
3.00 · 16.7%
P
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.8886
eV/atom
Corrected total energy
-109.3604
eV
Raw total energy
-109.3604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

P3Pd7 Sm7P12Pd17 P2Pd

Computed at

2023-08-24 07:17:58.616765

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: agm005770194).

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 agm005770194
data_agm005770194
_cell_length_a     3.98301
_cell_length_b     8.36725
_cell_length_c     9.89584
_cell_angle_alpha  107.44807
_cell_angle_beta   90.00000
_cell_angle_gamma  103.76922
_cell_volume       304.67334
_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 0.15025 0.30049 0.69963 1.00000
  Sm2 Sm 0.84975 0.69951 0.30037 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.20166 0.40332 0.13331 1.00000
  P2 P 0.79834 0.59668 0.86669 1.00000
  P3 P 0.46341 0.92682 0.20915 1.00000
  P4 P 0.53659 0.07318 0.79085 1.00000
  P5 P 0.36625 0.73250 0.54893 1.00000
  P6 P 0.63375 0.26750 0.45107 1.00000
  Pd1 Pd 0.04487 0.08975 0.33179 1.00000
  Pd2 Pd 0.95513 0.91025 0.66821 1.00000
  Pd3 Pd 0.22821 0.45641 0.39150 1.00000
  Pd4 Pd 0.77179 0.54359 0.60850 1.00000
  Pd5 Pd 0.63046 0.26093 0.20765 1.00000
  Pd6 Pd 0.36954 0.73907 0.79235 1.00000
  Pd7 Pd 0.50000 0.00000 0.50000 1.00000
  Pd8 Pd 0.32136 0.64271 0.03558 1.00000
  Pd9 Pd 0.67864 0.35729 0.96442 1.00000
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