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Sr6Zn4InGa3Pd

Alexandria ALEX

Alex-ID: agm010637745 · Space group: P-6m2 (#187)

Basic Information

Formula
Sr6Zn4InGa3Pd
Alex-ID
agm010637745
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
410.43
ų
Cell a
10.3532
Å
Cell b
10.3532
Å
Cell c
4.4214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Zn4InGa3Pd
Sr
6.00 · 40.0%
Zn
4.00 · 26.7%
In
1.00 · 6.7%
Ga
3.00 · 20.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-37.6713
eV
Raw total energy
-37.6713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Sr2ZnPd SrIn SrZnGa

Computed at

2024-03-08 21:50:22.899168

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: agm010637745).

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 agm010637745
data_agm010637745
_cell_length_a     10.35320
_cell_length_b     10.35320
_cell_length_c     4.42144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       410.43354
_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 0.69291 0.84646 0.00000 1.00000
  Sr2 Sr 0.15354 0.84646 0.00000 1.00000
  Sr3 Sr 0.15354 0.30709 0.00000 1.00000
  Sr4 Sr 0.41223 0.20612 0.50000 1.00000
  Sr5 Sr 0.79388 0.20612 0.50000 1.00000
  Sr6 Sr 0.79388 0.58777 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.96788 0.48394 0.00000 1.00000
  Zn3 Zn 0.51606 0.48394 0.00000 1.00000
  Zn4 Zn 0.51606 0.03212 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.14448 0.57224 0.50000 1.00000
  Ga2 Ga 0.42776 0.57224 0.50000 1.00000
  Ga3 Ga 0.42776 0.85552 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.00000 1.00000
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