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Sc6Co2Pd

Alexandria ALEX

Alex-ID: agm005704098 · Space group: Immm (#71)

Basic Information

Formula
Sc6Co2Pd
Alex-ID
agm005704098
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.90
ų
Cell a
7.6553
Å
Cell b
7.6553
Å
Cell c
7.6553
Å
α angle
107.33
°
β angle
111.47
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2Pd
Sc
12.00 · 66.7%
Co
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.3964
eV/atom
Corrected total energy
-121.9943
eV
Raw total energy
-121.9943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
20.7053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sc4CoPd Sc5Co2Pd Sc3Co

Computed at

2023-07-09 08:58:59.841725

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: agm005704098).

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 agm005704098
data_agm005704098
_cell_length_a     7.65529
_cell_length_b     7.65529
_cell_length_c     7.65529
_cell_angle_alpha  107.33156
_cell_angle_beta   111.47438
_cell_angle_gamma  109.63421
_cell_volume       344.90107
_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 0.54397 0.72617 0.81779 1.00000
  Sc2 Sc 0.45603 0.27383 0.18221 1.00000
  Sc3 Sc 0.09162 0.27383 0.81779 1.00000
  Sc4 Sc 0.90838 0.72617 0.18221 1.00000
  Sc5 Sc 0.80321 0.75435 0.55757 1.00000
  Sc6 Sc 0.19679 0.24565 0.44243 1.00000
  Sc7 Sc 0.19679 0.75435 0.95114 1.00000
  Sc8 Sc 0.80321 0.24565 0.04886 1.00000
  Sc9 Sc 0.69264 0.36724 0.67460 1.00000
  Sc10 Sc 0.30735 0.63276 0.32540 1.00000
  Sc11 Sc 0.30735 0.98195 0.67460 1.00000
  Sc12 Sc 0.69264 0.01805 0.32540 1.00000
  Co1 Co 0.50000 0.37823 0.87823 1.00000
  Co2 Co 0.50000 0.62177 0.12177 1.00000
  Co3 Co 0.65897 1.00000 0.65897 1.00000
  Co4 Co 0.34103 0.00000 0.34103 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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