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Li2FeReSn

Alexandria ALEX

Alex-ID: agm001600510 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2FeReSn
Alex-ID
agm001600510
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
83.35
ų
Cell a
4.1889
Å
Cell b
4.7504
Å
Cell c
4.1889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeReSn
Re
1.00 · 20.0%
Li
2.00 · 40.0%
Sn
1.00 · 20.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
1.5543
eV/atom
Formation energy
1.3088
eV/atom
Corrected total energy
-22.1973
eV
Raw total energy
-22.1973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.8999
Total magnetisation
1.8735
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Li2Sn Fe7Re6 Re

Computed at

2016-09-19 14:10:47

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: agm001600510).

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 agm001600510
data_agm001600510
_cell_length_a     4.18889
_cell_length_b     4.75039
_cell_length_c     4.18889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       83.35406
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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