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Sc2Zn16Pd

Alexandria ALEX

Alex-ID: agm005817455 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sc2Zn16Pd
Alex-ID
agm005817455
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
294.96
ų
Cell a
6.7096
Å
Cell b
6.7096
Å
Cell c
6.7096
Å
α angle
82.52
°
β angle
82.52
°
γ angle
82.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Zn16Pd
Sc
2.00 · 10.5%
Zn
16.00 · 84.2%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2182
eV/atom
Corrected total energy
-42.4542
eV
Raw total energy
-42.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
7.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C16_8_spg160

Decomposition

Zn7Pd ScZn6 Zn3Pd

Computed at

2023-07-19 09:01:03.276225

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: agm005817455).

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 agm005817455
data_agm005817455
_cell_length_a     6.70963
_cell_length_b     6.70963
_cell_length_c     6.70963
_cell_angle_alpha  82.51545
_cell_angle_beta   82.51544
_cell_angle_gamma  82.51545
_cell_volume       294.95749
_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 0.66883 0.66883 0.66883 1.00000
  Sc2 Sc 0.33550 0.33550 0.33550 1.00000
  Zn1 Zn 0.70056 0.99824 0.29792 1.00000
  Zn2 Zn 0.99824 0.29792 0.70056 1.00000
  Zn3 Zn 0.29792 0.70056 0.99824 1.00000
  Zn4 Zn 0.99824 0.70056 0.29792 1.00000
  Zn5 Zn 0.70056 0.29792 0.99824 1.00000
  Zn6 Zn 0.29792 0.99824 0.70056 1.00000
  Zn7 Zn 0.35823 0.83210 0.35823 1.00000
  Zn8 Zn 0.83210 0.35823 0.35823 1.00000
  Zn9 Zn 0.35823 0.35823 0.83210 1.00000
  Zn10 Zn 0.64645 0.15395 0.64645 1.00000
  Zn11 Zn 0.15395 0.64645 0.64645 1.00000
  Zn12 Zn 0.64645 0.64645 0.15395 1.00000
  Zn13 Zn 0.99953 0.50052 0.99953 1.00000
  Zn14 Zn 0.50052 0.99953 0.99953 1.00000
  Zn15 Zn 0.99953 0.99953 0.50052 1.00000
  Zn16 Zn 0.10534 0.10534 0.10534 1.00000
  Pd1 Pd 0.90191 0.90191 0.90191 1.00000
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