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Sc4FePd

Alexandria ALEX

Alex-ID: agm005809109 · Space group: C2/c (#15)

Basic Information

Formula
Sc4FePd
Alex-ID
agm005809109
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.44
ų
Cell a
5.6991
Å
Cell b
7.2450
Å
Cell c
7.2450
Å
α angle
110.87
°
β angle
106.40
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4FePd
Sc
8.00 · 66.7%
Fe
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.3696
eV/atom
Corrected total energy
-82.3984
eV
Raw total energy
-82.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
12.9344
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Sc3Fe Sc2Pd ScFe2

Computed at

2023-07-31 05:54:33.032223

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: agm005809109).

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 agm005809109
data_agm005809109
_cell_length_a     5.69908
_cell_length_b     7.24496
_cell_length_c     7.24496
_cell_angle_alpha  110.87001
_cell_angle_beta   106.40006
_cell_angle_gamma  106.40006
_cell_volume       242.44369
_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 0.80829 0.64544 0.77851 1.00000
  Sc2 Sc 0.08782 0.94341 0.28983 1.00000
  Sc3 Sc 0.69171 0.22149 0.35456 1.00000
  Sc4 Sc 0.41218 0.71017 0.05659 1.00000
  Sc5 Sc 0.58782 0.28983 0.94341 1.00000
  Sc6 Sc 0.30829 0.77851 0.64544 1.00000
  Sc7 Sc 0.91218 0.05659 0.71017 1.00000
  Sc8 Sc 0.19171 0.35456 0.22149 1.00000
  Fe1 Fe 0.25000 0.00205 0.99795 1.00000
  Fe2 Fe 0.75000 0.99795 0.00205 1.00000
  Pd1 Pd 0.75000 0.63531 0.36469 1.00000
  Pd2 Pd 0.25000 0.36469 0.63531 1.00000
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