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Sr3(ZnPd)4

Alexandria ALEX

Alex-ID: agm005708430 · Space group: Immm (#71)

Basic Information

Formula
Sr3(ZnPd)4
Alex-ID
agm005708430
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.49
ų
Cell a
4.3764
Å
Cell b
4.2813
Å
Cell c
13.6582
Å
α angle
80.96
°
β angle
80.94
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ZnPd)4
Sr
3.00 · 27.3%
Zn
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.5425
eV/atom
Corrected total energy
-36.9206
eV
Raw total energy
-36.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

SrZn2Pd3 SrZn3Pd2 SrZnPd

Computed at

2023-07-02 02:37:07.019926

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: agm005708430).

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 agm005708430
data_agm005708430
_cell_length_a     4.37638
_cell_length_b     4.28134
_cell_length_c     13.65820
_cell_angle_alpha  80.95854
_cell_angle_beta   80.94005
_cell_angle_gamma  90.02253
_cell_volume       249.49478
_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 0.64844 0.14538 0.70427 1.00000
  Sr2 Sr 0.35153 0.85463 0.29574 1.00000
  Sr3 Sr 1.00000 0.00002 0.99998 1.00000
  Zn1 Zn 0.10000 0.59593 0.80074 1.00000
  Zn2 Zn 0.25036 0.24894 0.49919 1.00000
  Zn3 Zn 0.74959 0.75108 0.50084 1.00000
  Zn4 Zn 0.89998 0.40410 0.19925 1.00000
  Pd1 Pd 0.55301 0.54729 0.89702 1.00000
  Pd2 Pd 0.44698 0.45275 0.10295 1.00000
  Pd3 Pd 0.80303 0.30554 0.39201 1.00000
  Pd4 Pd 0.19694 0.69449 0.60800 1.00000
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