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Sr2GaP3Pd7

Alexandria ALEX

Alex-ID: agm019932207 · Space group: I-4m2 (#119)

Basic Information

Formula
Sr2GaP3Pd7
Alex-ID
agm019932207
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
232.95
ų
Cell a
13.3504
Å
Cell b
13.3504
Å
Cell c
13.3504
Å
α angle
161.76
°
β angle
161.76
°
γ angle
25.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2GaP3Pd7
Sr
2.00 · 15.4%
Ga
1.00 · 7.7%
P
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7772
eV/atom
Corrected total energy
-69.0912
eV
Raw total energy
-69.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.7448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Sr5(PPd)6 Sr2(PPd)3 GaPd2 Sr(PPd3)2

Computed at

2024-12-09 09:57:43

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: agm019932207).

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 agm019932207
data_agm019932207
_cell_length_a     13.35045
_cell_length_b     13.35045
_cell_length_c     13.35045
_cell_angle_alpha  161.76360
_cell_angle_beta   161.76360
_cell_angle_gamma  25.90143
_cell_volume       232.94915
_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 0.33756 0.33756 1.00000 1.00000
  Sr2 Sr 0.66244 0.66244 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  P1 P 0.11588 0.11588 1.00000 1.00000
  P2 P 0.88412 0.88412 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.06839 0.56839 0.50000 1.00000
  Pd2 Pd 0.56716 0.06716 0.50000 1.00000
  Pd3 Pd 0.93284 0.43284 0.50000 1.00000
  Pd4 Pd 0.43161 0.93161 0.50000 1.00000
  Pd5 Pd 0.20884 0.20884 1.00000 1.00000
  Pd6 Pd 0.79116 0.79116 0.00000 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
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