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Sr4LiFe

Alexandria ALEX

Alex-ID: agm005455463 · Space group: F-43m (#216)

Basic Information

Formula
Sr4LiFe
Alex-ID
agm005455463
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
288.48
ų
Cell a
7.4167
Å
Cell b
7.4167
Å
Cell c
7.4167
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiFe
Sr
4.00 · 66.7%
Li
1.00 · 16.7%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8823
eV/atom
Formation energy
0.8823
eV/atom
Corrected total energy
-11.8409
eV
Raw total energy
-11.8409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.2245
Total magnetisation
3.0873
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sr Li Fe

Computed at

2023-03-21 10:18:22.924153

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: agm005455463).

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 agm005455463
data_agm005455463
_cell_length_a     7.41671
_cell_length_b     7.41671
_cell_length_c     7.41671
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       288.48259
_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
  Sr1 Sr 0.87454 0.37515 0.37515 1.00000
  Sr2 Sr 0.37515 0.37515 0.87454 1.00000
  Sr3 Sr 0.37515 0.87454 0.37515 1.00000
  Sr4 Sr 0.37515 0.37515 0.37515 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
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