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SrGa2NiPd

Alexandria ALEX

Alex-ID: agm005010669 · Space group: I-4m2 (#119)

Basic Information

Formula
SrGa2NiPd
Alex-ID
agm005010669
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.00
ų
Cell a
4.4020
Å
Cell b
4.4020
Å
Cell c
5.9823
Å
α angle
111.59
°
β angle
111.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa2NiPd
Sr
1.00 · 20.0%
Ga
2.00 · 40.0%
Ni
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.5263
eV/atom
Corrected total energy
-21.3565
eV
Raw total energy
-21.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Sr3Ga2Pd3 SrGa3Ni2 SrGa4Ni9 SrGa2Pd3

Computed at

2022-07-04 16:49:14.313523

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: agm005010669).

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 agm005010669
data_agm005010669
_cell_length_a     4.40203
_cell_length_b     4.40203
_cell_length_c     5.98232
_cell_angle_alpha  111.58738
_cell_angle_beta   111.58738
_cell_angle_gamma  90.00000
_cell_volume       98.99646
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.63679 0.63679 0.27359 1.00000
  Ga2 Ga 0.36321 0.36321 0.72641 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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