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SrGa3NiPd

Alexandria ALEX

Alex-ID: agm005045501 · Space group: Cmcm (#63)

Basic Information

Formula
SrGa3NiPd
Alex-ID
agm005045501
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.96
ų
Cell a
6.3351
Å
Cell b
7.0892
Å
Cell c
6.7116
Å
α angle
121.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa3NiPd
Sr
2.00 · 16.7%
Ga
6.00 · 50.0%
Ni
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.4048
eV/atom
Corrected total energy
-48.3665
eV
Raw total energy
-48.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_498_spg63

Decomposition

Ga3Ni2 SrGa3Ni2 SrGa3Pd SrGa2Pd3

Computed at

2022-07-06 10:28:41.536086

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: agm005045501).

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 agm005045501
data_agm005045501
_cell_length_a     6.33513
_cell_length_b     7.08916
_cell_length_c     6.71156
_cell_angle_alpha  121.87920
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.95566
_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 0.26446 0.52892 1.00000
  Sr2 Sr 0.25000 0.73554 0.47108 1.00000
  Ga1 Ga 0.25000 0.21746 0.43491 1.00000
  Ga2 Ga 0.00000 0.24619 0.00000 1.00000
  Ga3 Ga 0.50000 0.75381 1.00000 1.00000
  Ga4 Ga 0.50000 0.24619 0.00000 1.00000
  Ga5 Ga 0.00000 0.75381 1.00000 1.00000
  Ga6 Ga 0.75000 0.78254 0.56509 1.00000
  Ni1 Ni 0.25000 0.02274 0.04547 1.00000
  Ni2 Ni 0.75000 0.97726 0.95453 1.00000
  Pd1 Pd 0.25000 0.42728 0.85456 1.00000
  Pd2 Pd 0.75000 0.57272 0.14544 1.00000
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