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BaLi2(FeSi)2

Alexandria ALEX

Alex-ID: agm002284584 · Space group: C2/m (#12)

Basic Information

Formula
BaLi2(FeSi)2
Alex-ID
agm002284584
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.06
ų
Cell a
4.6881
Å
Cell b
4.6881
Å
Cell c
7.5552
Å
α angle
86.74
°
β angle
86.74
°
γ angle
51.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2(FeSi)2
Si
2.00 · 28.6%
Li
2.00 · 28.6%
Ba
1.00 · 14.3%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-34.5255
eV
Raw total energy
-34.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.8342
Total magnetisation
2.3774
μB

Additional Information

Prototype ID

AB2C2D2_44_spg12

Decomposition

BaLi2Si Fe3Si FeSi

Computed at

2018-12-26 18:08:08

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: agm002284584).

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 agm002284584
data_agm002284584
_cell_length_a     4.68806
_cell_length_b     4.68806
_cell_length_c     7.55524
_cell_angle_alpha  86.74261
_cell_angle_beta   86.74261
_cell_angle_gamma  51.70599
_cell_volume       130.06133
_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
  Si1 Si 0.69285 0.69285 0.68450 1.00000
  Si2 Si 0.30715 0.30715 0.31550 1.00000
  Li1 Li 0.59671 0.59671 0.35025 1.00000
  Li2 Li 0.40329 0.40329 0.64975 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.12409 0.12409 0.55178 1.00000
  Fe2 Fe 0.87591 0.87591 0.44822 1.00000
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