Navigation

HEAS Data Platform · Materials Science Database

Sc2Fe3Pb5

Alexandria ALEX

Alex-ID: agm011945936 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sc2Fe3Pb5
Alex-ID
agm011945936
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
441.72
ų
Cell a
15.4965
Å
Cell b
15.4965
Å
Cell c
8.7585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
167.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Fe3Pb5
Sc
4.00 · 20.0%
Fe
6.00 · 30.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3545
eV/atom
Formation energy
0.1907
eV/atom
Corrected total energy
-109.3716
eV
Raw total energy
-109.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.4452
Total magnetisation
10.8237
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

Pb Fe ScPb

Computed at

2024-07-19 19:46:28.832745

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: agm011945936).

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 agm011945936
data_agm011945936
_cell_length_a     15.49649
_cell_length_b     15.49649
_cell_length_c     8.75851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.87689
_cell_volume       441.71551
_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 0.51036 0.48964 0.22187 1.00000
  Sc2 Sc 0.82438 0.17562 0.28811 1.00000
  Sc3 Sc 0.17562 0.82438 0.78811 1.00000
  Sc4 Sc 0.48964 0.51036 0.72187 1.00000
  Fe1 Fe 0.25086 0.74914 0.28229 1.00000
  Fe2 Fe 0.38031 0.61969 0.46971 1.00000
  Fe3 Fe 0.96071 0.03929 0.96876 1.00000
  Fe4 Fe 0.74914 0.25086 0.78229 1.00000
  Fe5 Fe 0.03929 0.96071 0.46876 1.00000
  Fe6 Fe 0.61969 0.38031 0.96971 1.00000
  Pb1 Pb 0.59522 0.40478 0.63491 1.00000
  Pb2 Pb 0.70533 0.29467 0.48972 1.00000
  Pb3 Pb 0.29467 0.70533 0.98972 1.00000
  Pb4 Pb 0.89481 0.10519 0.75057 1.00000
  Pb5 Pb 0.70146 0.29854 0.08786 1.00000
  Pb6 Pb 0.04807 0.95193 0.94141 1.00000
  Pb7 Pb 0.29854 0.70146 0.58786 1.00000
  Pb8 Pb 0.10519 0.89481 0.25057 1.00000
  Pb9 Pb 0.95193 0.04807 0.44141 1.00000
  Pb10 Pb 0.40478 0.59522 0.13491 1.00000
Get direct link