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SrZn4CuPd2

Alexandria ALEX

Alex-ID: agm004798005 · Space group: R-3m (#166)

Basic Information

Formula
SrZn4CuPd2
Alex-ID
agm004798005
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.67
ų
Cell a
4.3256
Å
Cell b
4.3256
Å
Cell c
9.3899
Å
α angle
76.68
°
β angle
76.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZn4CuPd2
Sr
1.00 · 12.5%
Zn
4.00 · 50.0%
Cu
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.3181
eV/atom
Corrected total energy
-23.8929
eV
Raw total energy
-23.8929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

SrZn9Pd4 SrZn3Pd2 SrZn9Cu2 Cu

Computed at

2022-07-14 08:43:02.812270

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: agm004798005).

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 agm004798005
data_agm004798005
_cell_length_a     4.32556
_cell_length_b     4.32556
_cell_length_c     9.38987
_cell_angle_alpha  76.68343
_cell_angle_beta   76.68343
_cell_angle_gamma  60.00000
_cell_volume       146.67076
_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
  Zn1 Zn 0.40942 0.40942 0.77175 1.00000
  Zn2 Zn 0.86583 0.86583 0.40251 1.00000
  Zn3 Zn 0.13417 0.13417 0.59749 1.00000
  Zn4 Zn 0.59058 0.59058 0.22825 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.76721 0.76721 0.69836 1.00000
  Pd2 Pd 0.23279 0.23279 0.30164 1.00000
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