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Sc2ZnPd4

Alexandria ALEX

Alex-ID: agm005982166 · Space group: C2/m (#12)

Basic Information

Formula
Sc2ZnPd4
Alex-ID
agm005982166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.23
ų
Cell a
4.4344
Å
Cell b
4.4344
Å
Cell c
7.2742
Å
α angle
80.83
°
β angle
80.83
°
γ angle
63.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnPd4
Sc
2.00 · 28.6%
Zn
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-0.6559
eV/atom
Corrected total energy
-39.3040
eV
Raw total energy
-39.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0810
eV
DOS at Fermi level
3.5548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2680_spg12

Decomposition

Sc11Pd13 Sc2ZnPd5 ScZnPd2

Computed at

2023-10-15 17:30:34

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: agm005982166).

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 agm005982166
data_agm005982166
_cell_length_a     4.43440
_cell_length_b     4.43443
_cell_length_c     7.27421
_cell_angle_alpha  80.82962
_cell_angle_beta   80.82912
_cell_angle_gamma  63.02084
_cell_volume       125.22625
_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
  Sc1 Sc 0.72631 0.72631 0.73164 1.00000
  Sc2 Sc 0.27369 0.27369 0.26836 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.90048 0.90048 0.36457 1.00000
  Pd2 Pd 0.09952 0.09952 0.63543 1.00000
  Pd3 Pd 0.63927 0.63927 0.11861 1.00000
  Pd4 Pd 0.36073 0.36073 0.88139 1.00000
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