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Sc3FePd2

Alexandria ALEX

Alex-ID: agm034017389 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3FePd2
Alex-ID
agm034017389
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.47
ų
Cell a
7.2627
Å
Cell b
7.2627
Å
Cell c
3.1997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3FePd2
Sc
3.00 · 50.0%
Fe
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.6253
eV/atom
Corrected total energy
-41.5948
eV
Raw total energy
-41.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4801
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Sc2Pd ScFe2 ScPd

Computed at

2025-04-13 17:28:19

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: agm034017389).

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 agm034017389
data_agm034017389
_cell_length_a     7.26266
_cell_length_b     7.26266
_cell_length_c     3.19965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.61521
_cell_volume       102.47091
_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 0.34513 0.65487 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.65487 0.34513 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.82985 0.17015 0.50000 1.00000
  Pd2 Pd 0.17015 0.82985 0.50000 1.00000
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