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Sc(GePd)3

Alexandria ALEX

Alex-ID: agm005403245 · Space group: Pm-3n (#223)

Basic Information

Formula
Sc(GePd)3
Alex-ID
agm005403245
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
311.04
ų
Cell a
6.7755
Å
Cell b
6.7755
Å
Cell c
6.7755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(GePd)3
Sc
2.00 · 14.3%
Ge
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6425
eV/atom
Formation energy
-0.0201
eV/atom
Corrected total energy
-71.8050
eV
Raw total energy
-71.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3491
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

GePd ScGePd

Computed at

2022-10-06 07:05:06

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: agm005403245).

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 agm005403245
data_agm005403245
_cell_length_a     6.77545
_cell_length_b     6.77545
_cell_length_c     6.77545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.03884
_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 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.75000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.75000 1.00000
  Ge4 Ge 0.75000 0.50000 0.00000 1.00000
  Ge5 Ge 0.50000 0.00000 0.25000 1.00000
  Ge6 Ge 0.25000 0.50000 0.00000 1.00000
  Pd1 Pd 0.25000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.25000 1.00000
  Pd3 Pd 0.50000 0.75000 0.00000 1.00000
  Pd4 Pd 0.75000 0.00000 0.50000 1.00000
  Pd5 Pd 0.00000 0.50000 0.75000 1.00000
  Pd6 Pd 0.50000 0.25000 0.00000 1.00000
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