Navigation

HEAS Data Platform · Materials Science Database

FeSbPd

Alexandria ALEX

Alex-ID: agm002064938 · Space group: C2/m (#12)

Basic Information

Formula
FeSbPd
Alex-ID
agm002064938
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.10
ų
Cell a
3.5268
Å
Cell b
4.7381
Å
Cell c
6.7449
Å
α angle
98.72
°
β angle
89.98
°
γ angle
112.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSbPd
Sb
2.00 · 33.3%
Fe
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-36.3725
eV
Raw total energy
-36.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.6551
Total magnetisation
4.6143
μB

Additional Information

Prototype ID

ABC_35_spg12

Decomposition

SbPd Fe

Computed at

2021-11-10 05:51:45

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: agm002064938).

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 agm002064938
data_agm002064938
_cell_length_a     3.52676
_cell_length_b     4.73807
_cell_length_c     6.74494
_cell_angle_alpha  98.72177
_cell_angle_beta   89.97817
_cell_angle_gamma  112.00186
_cell_volume       103.09554
_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
  Sb1 Sb 0.59244 0.18787 0.73141 1.00000
  Sb2 Sb 0.40756 0.81213 0.26859 1.00000
  Fe1 Fe 0.14650 0.29402 0.45651 1.00000
  Fe2 Fe 0.85350 0.70598 0.54349 1.00000
  Pd1 Pd 0.67198 0.34456 0.13426 1.00000
  Pd2 Pd 0.32802 0.65544 0.86574 1.00000
Get direct link