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Sm2P2HPd2

Alexandria ALEX

Alex-ID: agm007010016 · Space group: C2/m (#12)

Basic Information

Formula
Sm2P2HPd2
Alex-ID
agm007010016
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.92
ų
Cell a
5.6636
Å
Cell b
5.6636
Å
Cell c
6.8907
Å
α angle
56.76
°
β angle
56.76
°
γ angle
41.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2P2HPd2
Sm
2.00 · 28.6%
P
2.00 · 28.6%
H
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.9808
eV/atom
Corrected total energy
-40.7579
eV
Raw total energy
-40.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

SmPPd SmPHPd

Computed at

2024-05-29 09:56:27.259746

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: agm007010016).

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 agm007010016
data_agm007010016
_cell_length_a     5.66363
_cell_length_b     5.66363
_cell_length_c     6.89066
_cell_angle_alpha  56.75565
_cell_angle_beta   56.75565
_cell_angle_gamma  41.62784
_cell_volume       118.92440
_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 0.56494 0.56494 0.68758 1.00000
  Sm2 Sm 0.43506 0.43506 0.31242 1.00000
  P1 P 0.15837 0.15837 0.31266 1.00000
  P2 P 0.84163 0.84163 0.68734 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.19797 0.19797 0.90442 1.00000
  Pd2 Pd 0.80203 0.80203 0.09558 1.00000
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