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Sc2ZnPd3

Alexandria ALEX

Alex-ID: agm036307451 · Space group: Immm (#71)

Basic Information

Formula
Sc2ZnPd3
Alex-ID
agm036307451
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.17
ų
Cell a
7.9117
Å
Cell b
7.9117
Å
Cell c
7.9117
Å
α angle
146.22
°
β angle
132.18
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnPd3
Sc
4.00 · 33.3%
Zn
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.8019
eV/atom
Corrected total energy
-68.6625
eV
Raw total energy
-68.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
7.2293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

ScZnPd2 ScPd

Computed at

2025-02-28 19:26:34

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: agm036307451).

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 agm036307451
data_agm036307451
_cell_length_a     7.91166
_cell_length_b     7.91166
_cell_length_c     7.91166
_cell_angle_alpha  146.22208
_cell_angle_beta   132.18227
_cell_angle_gamma  59.82186
_cell_volume       202.16833
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.82498 0.82498 0.00000 1.00000
  Sc4 Sc 0.17502 0.17502 0.00000 1.00000
  Zn1 Zn 0.66398 0.16398 0.50000 1.00000
  Zn2 Zn 0.33602 0.83602 0.50000 1.00000
  Pd1 Pd 0.24544 0.00000 0.24544 1.00000
  Pd2 Pd 0.75456 1.00000 0.75456 1.00000
  Pd3 Pd 0.59006 0.33545 0.25461 1.00000
  Pd4 Pd 0.91915 0.66455 0.25461 1.00000
  Pd5 Pd 0.08085 0.33545 0.74539 1.00000
  Pd6 Pd 0.40994 0.66455 0.74539 1.00000
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