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Sc3Pd8

Alexandria ALEX

Alex-ID: agm012204015 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Pd8
Alex-ID
agm012204015
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.66
ų
Cell a
7.8887
Å
Cell b
7.8887
Å
Cell c
4.8644
Å
α angle
73.63
°
β angle
73.63
°
γ angle
126.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Pd8
Sc
3.00 · 27.3%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.6483
eV/atom
Corrected total energy
-67.6687
eV
Raw total energy
-67.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_238_spg2

Decomposition

Sc3Pd7 ScPd3

Computed at

2024-06-01 14:01:59.673710

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: agm012204015).

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 agm012204015
data_agm012204015
_cell_length_a     7.88866
_cell_length_b     7.88866
_cell_length_c     4.86438
_cell_angle_alpha  73.63388
_cell_angle_beta   73.63388
_cell_angle_gamma  126.08054
_cell_volume       191.65976
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.30994 0.69006 0.50000 1.00000
  Sc3 Sc 0.69006 0.30994 0.50000 1.00000
  Pd1 Pd 0.62777 0.89398 0.70927 1.00000
  Pd2 Pd 0.89398 0.62777 0.70927 1.00000
  Pd3 Pd 0.55678 0.55678 0.20406 1.00000
  Pd4 Pd 0.80786 0.19214 0.00000 1.00000
  Pd5 Pd 0.19214 0.80786 0.00000 1.00000
  Pd6 Pd 0.44322 0.44322 0.79594 1.00000
  Pd7 Pd 0.10602 0.37223 0.29073 1.00000
  Pd8 Pd 0.37223 0.10602 0.29073 1.00000
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