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Li4Sb2F

Alexandria ALEX

Alex-ID: agm096159574 · Space group: P1 (#1)

Basic Information

Formula
Li4Sb2F
Alex-ID
agm096159574
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
124.24
ų
Cell a
3.6625
Å
Cell b
4.9450
Å
Cell c
7.0482
Å
α angle
81.76
°
β angle
80.02
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sb2F
Li
4.00 · 57.1%
Sb
2.00 · 28.6%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-1.1573
eV/atom
Corrected total energy
-25.4217
eV
Raw total energy
-25.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Li2Sb Sb LiF

Computed at

2025-04-10 21:25:55

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: agm096159574).

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 agm096159574
data_agm096159574
_cell_length_a     3.66247
_cell_length_b     4.94495
_cell_length_c     7.04821
_cell_angle_alpha  81.76490
_cell_angle_beta   80.01554
_cell_angle_gamma  91.54436
_cell_volume       124.24297
_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 0.55038 0.23677 0.90258 1.00000
  Li2 Li 0.92076 0.07299 0.22000 1.00000
  Li3 Li 0.31132 0.09883 0.52612 1.00000
  Li4 Li 0.42484 0.56591 0.20870 1.00000
  Sb1 Sb 0.03647 0.74549 0.89271 1.00000
  Sb2 Sb 0.82920 0.59831 0.53441 1.00000
  F1 F 0.42704 0.18171 0.21548 1.00000
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