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Sm2P2Pd

Alexandria ALEX

Alex-ID: agm003403601 · Space group: C2/m (#12)

Basic Information

Formula
Sm2P2Pd
Alex-ID
agm003403601
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.92
ų
Cell a
4.1218
Å
Cell b
5.7894
Å
Cell c
9.7323
Å
α angle
78.10
°
β angle
77.77
°
γ angle
69.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2P2Pd
Sm
4.00 · 40.0%
P
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-1.2091
eV/atom
Corrected total energy
-63.0106
eV
Raw total energy
-63.0106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.1725
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

Sm2P2Pd

Computed at

2022-02-11 17:51:31.379331

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: agm003403601).

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 agm003403601
data_agm003403601
_cell_length_a     4.12180
_cell_length_b     5.78941
_cell_length_c     9.73231
_cell_angle_alpha  78.09827
_cell_angle_beta   77.77456
_cell_angle_gamma  69.14661
_cell_volume       209.91686
_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 0.69816 0.25159 0.35210 1.00000
  Sm2 Sm 0.90733 0.28143 0.90392 1.00000
  Sm3 Sm 0.30184 0.74841 0.64790 1.00000
  Sm4 Sm 0.09267 0.71857 0.09608 1.00000
  P1 P 0.04236 0.33017 0.58511 1.00000
  P2 P 0.65959 0.81242 0.86841 1.00000
  P3 P 0.95764 0.66983 0.41489 1.00000
  P4 P 0.34041 0.18758 0.13159 1.00000
  Pd1 Pd 0.57424 0.17184 0.67968 1.00000
  Pd2 Pd 0.42576 0.82816 0.32032 1.00000
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