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Sc4Al(Si2Pd)2

Alexandria ALEX

Alex-ID: agm020121962 · Space group: C2/m (#12)

Basic Information

Formula
Sc4Al(Si2Pd)2
Alex-ID
agm020121962
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.81
ų
Cell a
7.6614
Å
Cell b
7.6614
Å
Cell c
6.6289
Å
α angle
73.61
°
β angle
106.39
°
γ angle
149.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Al(Si2Pd)2
Sc
4.00 · 36.4%
Al
1.00 · 9.1%
Si
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.8845
eV/atom
Corrected total energy
-70.8792
eV
Raw total energy
-70.8792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

Sc3Si3Pd ScSi AlPd

Computed at

2024-12-30 20:59:40

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: agm020121962).

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 agm020121962
data_agm020121962
_cell_length_a     7.66136
_cell_length_b     7.66136
_cell_length_c     6.62890
_cell_angle_alpha  73.60948
_cell_angle_beta   106.39052
_cell_angle_gamma  149.68676
_cell_volume       187.80578
_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 0.65593 0.34407 0.41876 1.00000
  Sc2 Sc 0.34407 0.65593 0.58124 1.00000
  Sc3 Sc 0.57909 0.42091 0.86928 1.00000
  Sc4 Sc 0.42091 0.57909 0.13072 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.93935 0.06065 0.83780 1.00000
  Si2 Si 0.06065 0.93935 0.16220 1.00000
  Si3 Si 0.81739 0.18261 0.27287 1.00000
  Si4 Si 0.18261 0.81739 0.72713 1.00000
  Pd1 Pd 0.77940 0.22060 0.86844 1.00000
  Pd2 Pd 0.22060 0.77940 0.13156 1.00000
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