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Sc3CoPd

Alexandria ALEX

Alex-ID: agm005802159 · Space group: Fmmm (#69)

Basic Information

Formula
Sc3CoPd
Alex-ID
agm005802159
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
186.75
ų
Cell a
5.4173
Å
Cell b
5.4173
Å
Cell c
8.4623
Å
α angle
62.47
°
β angle
62.47
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3CoPd
Sc
6.00 · 60.0%
Co
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.4829
eV/atom
Corrected total energy
-67.4519
eV
Raw total energy
-67.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.5493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3515_spg2

Decomposition

Sc4CoPd Sc2CoPd

Computed at

2023-07-05 16:32:46.543899

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: agm005802159).

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 agm005802159
data_agm005802159
_cell_length_a     5.41727
_cell_length_b     5.41727
_cell_length_c     8.46234
_cell_angle_alpha  62.46891
_cell_angle_beta   62.46891
_cell_angle_gamma  63.66606
_cell_volume       186.74630
_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 0.31159 0.31159 0.87686 1.00000
  Sc2 Sc 0.68841 0.68841 0.12314 1.00000
  Sc3 Sc 0.07654 0.07654 0.71784 1.00000
  Sc4 Sc 0.92346 0.92346 0.28216 1.00000
  Sc5 Sc 0.70540 0.70540 0.71818 1.00000
  Sc6 Sc 0.29460 0.29460 0.28182 1.00000
  Co1 Co 0.24969 0.75031 1.00000 1.00000
  Co2 Co 0.75031 0.24969 0.00000 1.00000
  Pd1 Pd 0.73076 0.26924 0.50000 1.00000
  Pd2 Pd 0.26924 0.73076 0.50000 1.00000
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