Navigation

HEAS Data Platform · Materials Science Database

LiSc3Fe2

Alexandria ALEX

Alex-ID: agm032142327 · Space group: P4/mmm (#123)

Basic Information

Formula
LiSc3Fe2
Alex-ID
agm032142327
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.08
ų
Cell a
3.1240
Å
Cell b
3.1240
Å
Cell c
10.8702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc3Fe2
Li
1.00 · 16.7%
Sc
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.0636
eV/atom
Corrected total energy
-38.2156
eV
Raw total energy
-38.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
6.8851
Total magnetisation
-0.2567
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

Sc3Fe Li ScFe2

Computed at

2025-04-14 02:43:38

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: agm032142327).

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 agm032142327
data_agm032142327
_cell_length_a     3.12396
_cell_length_b     3.12396
_cell_length_c     10.87015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.08338
_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 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.72001 1.00000
  Sc3 Sc 0.50000 0.50000 0.27999 1.00000
  Fe1 Fe 0.00000 0.00000 0.85025 1.00000
  Fe2 Fe 0.00000 0.00000 0.14975 1.00000
Get direct link