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Sr2PHPd

Alexandria ALEX

Alex-ID: agm005002012 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2PHPd
Alex-ID
agm005002012
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
223.79
ų
Cell a
4.3283
Å
Cell b
6.4906
Å
Cell c
8.4006
Å
α angle
108.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PHPd
Sr
4.00 · 40.0%
P
2.00 · 20.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.8323
eV/atom
Corrected total energy
-42.7658
eV
Raw total energy
-42.7658
eV

Electronic Structure

Indirect band gap
0.3919
eV
Direct band gap
0.6362
eV
DOS at Fermi level
0.0588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

SrPPd SrPd2 Sr2PH SrH2

Computed at

2022-07-04 08:25:13.308561

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: agm005002012).

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 agm005002012
data_agm005002012
_cell_length_a     4.32826
_cell_length_b     6.49064
_cell_length_c     8.40055
_cell_angle_alpha  108.50723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.79298
_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
  Sr1 Sr 0.75000 0.78108 0.58192 1.00000
  Sr2 Sr 0.75000 0.74906 0.04762 1.00000
  Sr3 Sr 0.25000 0.21892 0.41808 1.00000
  Sr4 Sr 0.25000 0.25094 0.95238 1.00000
  P1 P 0.25000 0.65903 0.29311 1.00000
  P2 P 0.75000 0.34097 0.70689 1.00000
  H1 H 0.25000 0.85322 0.84401 1.00000
  H2 H 0.75000 0.14678 0.15599 1.00000
  Pd1 Pd 0.25000 0.57517 0.76307 1.00000
  Pd2 Pd 0.75000 0.42483 0.23693 1.00000
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