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Sr3GaPd3

Alexandria ALEX

Alex-ID: agm044607618 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3GaPd3
Alex-ID
agm044607618
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
361.69
ų
Cell a
6.1490
Å
Cell b
6.1490
Å
Cell c
14.7422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3GaPd3
Sr
6.00 · 42.9%
Ga
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.6409
eV/atom
Corrected total energy
-56.3256
eV
Raw total energy
-56.3256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8360
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_63_spg63

Decomposition

Sr2GaPd2 SrPd

Computed at

2024-09-26 05:28:23.354583

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: agm044607618).

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 agm044607618
data_agm044607618
_cell_length_a     6.14905
_cell_length_b     6.14905
_cell_length_c     14.74224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.54383
_cell_volume       361.68777
_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 0.78487 0.21513 0.89413 1.00000
  Sr2 Sr 0.21513 0.78487 0.10587 1.00000
  Sr3 Sr 0.78487 0.21513 0.60587 1.00000
  Sr4 Sr 0.21513 0.78487 0.39413 1.00000
  Sr5 Sr 0.50717 0.49283 0.75000 1.00000
  Sr6 Sr 0.49283 0.50717 0.25000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.06943 0.93057 0.91639 1.00000
  Pd2 Pd 0.93057 0.06943 0.08361 1.00000
  Pd3 Pd 0.06943 0.93057 0.58361 1.00000
  Pd4 Pd 0.93057 0.06943 0.41639 1.00000
  Pd5 Pd 0.20366 0.79634 0.75000 1.00000
  Pd6 Pd 0.79634 0.20366 0.25000 1.00000
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