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Sc6Sb2Pd

Alexandria ALEX

Alex-ID: agm002238652 · Space group: P-62m (#189)

Basic Information

Formula
Sc6Sb2Pd
Alex-ID
agm002238652
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
203.35
ų
Cell a
3.8718
Å
Cell b
7.7876
Å
Cell c
7.7876
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Sb2Pd
Sc
6.00 · 66.7%
Sb
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.7058
eV/atom
Corrected total energy
-57.7786
eV
Raw total energy
-57.7786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3486
Total magnetisation
1.5028
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Sc2Sb Sc2Pd

Computed at

2018-07-08 19:41:13

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: agm002238652).

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 agm002238652
data_agm002238652
_cell_length_a     3.87179
_cell_length_b     7.78755
_cell_length_c     7.78755
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.34994
_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 0.24772 0.24772 1.00000
  Sc2 Sc 0.50000 0.75228 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.75228 1.00000
  Sc4 Sc 0.00000 0.00000 0.39569 1.00000
  Sc5 Sc 0.00000 0.39569 0.00000 1.00000
  Sc6 Sc 0.00000 0.60431 0.60431 1.00000
  Sb1 Sb 0.50000 0.66667 0.33333 1.00000
  Sb2 Sb 0.50000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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