Navigation

HEAS Data Platform · Materials Science Database

Li(Sc3Fe)2

Alexandria ALEX

Alex-ID: agm005806054 · Space group: Immm (#71)

Basic Information

Formula
Li(Sc3Fe)2
Alex-ID
agm005806054
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
363.12
ų
Cell a
7.7935
Å
Cell b
7.7935
Å
Cell c
7.7935
Å
α angle
106.20
°
β angle
109.32
°
γ angle
112.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Sc3Fe)2
Li
2.00 · 11.1%
Sc
12.00 · 66.7%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.0413
eV/atom
Corrected total energy
-114.3997
eV
Raw total energy
-114.3997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.9376
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sc3Fe Li

Computed at

2023-07-08 14:55:00.779296

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: agm005806054).

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 agm005806054
data_agm005806054
_cell_length_a     7.79345
_cell_length_b     7.79345
_cell_length_c     7.79346
_cell_angle_alpha  106.20133
_cell_angle_beta   109.32182
_cell_angle_gamma  112.96152
_cell_volume       363.11773
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.53476 0.71755 0.81721 1.00000
  Sc2 Sc 0.46524 0.28245 0.18279 1.00000
  Sc3 Sc 0.09965 0.28245 0.81721 1.00000
  Sc4 Sc 0.90035 0.71755 0.18279 1.00000
  Sc5 Sc 0.79317 0.76264 0.55581 1.00000
  Sc6 Sc 0.20683 0.23736 0.44419 1.00000
  Sc7 Sc 0.20683 0.76264 0.96948 1.00000
  Sc8 Sc 0.79317 0.23736 0.03052 1.00000
  Sc9 Sc 0.68448 0.35820 0.67372 1.00000
  Sc10 Sc 0.31552 0.64180 0.32628 1.00000
  Sc11 Sc 0.31552 0.98925 0.67372 1.00000
  Sc12 Sc 0.68448 0.01075 0.32628 1.00000
  Fe1 Fe 0.50000 0.38393 0.88393 1.00000
  Fe2 Fe 0.50000 0.61607 0.11607 1.00000
  Fe3 Fe 0.67351 0.00000 0.67351 1.00000
  Fe4 Fe 0.32649 1.00000 0.32649 1.00000
Get direct link