Navigation

HEAS Data Platform · Materials Science Database

Sc4CoPd

Alexandria ALEX

Alex-ID: agm005809101 · Space group: C2/c (#15)

Basic Information

Formula
Sc4CoPd
Alex-ID
agm005809101
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
241.30
ų
Cell a
5.5900
Å
Cell b
7.3014
Å
Cell c
7.3013
Å
α angle
111.93
°
β angle
105.85
°
γ angle
105.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CoPd
Sc
8.00 · 66.7%
Co
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.4259
eV/atom
Corrected total energy
-80.3959
eV
Raw total energy
-80.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
14.5237
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Sc4CoPd

Computed at

2023-07-31 05:47:57.178375

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: agm005809101).

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 agm005809101
data_agm005809101
_cell_length_a     5.59002
_cell_length_b     7.30135
_cell_length_c     7.30135
_cell_angle_alpha  111.93456
_cell_angle_beta   105.84620
_cell_angle_gamma  105.84620
_cell_volume       241.29739
_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 0.80857 0.64348 0.77800 1.00000
  Sc2 Sc 0.08734 0.94172 0.29344 1.00000
  Sc3 Sc 0.69143 0.22200 0.35652 1.00000
  Sc4 Sc 0.41266 0.70656 0.05828 1.00000
  Sc5 Sc 0.58734 0.29344 0.94172 1.00000
  Sc6 Sc 0.30857 0.77800 0.64348 1.00000
  Sc7 Sc 0.91266 0.05828 0.70656 1.00000
  Sc8 Sc 0.19143 0.35652 0.22200 1.00000
  Co1 Co 0.25000 0.00107 0.99893 1.00000
  Co2 Co 0.75000 0.99893 0.00107 1.00000
  Pd1 Pd 0.75000 0.63460 0.36540 1.00000
  Pd2 Pd 0.25000 0.36540 0.63460 1.00000
Get direct link