Navigation

HEAS Data Platform · Materials Science Database

Ba3Li7Sb4

Alexandria ALEX

Alex-ID: agm005702865 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Li7Sb4
Alex-ID
agm005702865
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.77
ų
Cell a
4.9587
Å
Cell b
9.5928
Å
Cell c
9.4157
Å
α angle
65.26
°
β angle
74.73
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li7Sb4
Ba
3.00 · 21.4%
Li
7.00 · 50.0%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.7368
eV/atom
Corrected total energy
-45.9692
eV
Raw total energy
-45.9692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
2.3705
Total magnetisation
0.4287
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ba(Li2Sb)2 BaLiSb Li

Computed at

2023-06-29 16:33:49.018036

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: agm005702865).

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 agm005702865
data_agm005702865
_cell_length_a     4.95867
_cell_length_b     9.59285
_cell_length_c     9.41567
_cell_angle_alpha  65.26240
_cell_angle_beta   74.73284
_cell_angle_gamma  75.02150
_cell_volume       386.76633
_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
  Ba1 Ba 0.29531 0.19999 0.20939 1.00000
  Ba2 Ba 0.70469 0.80001 0.79061 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.32475 0.82869 0.52181 1.00000
  Li2 Li 0.50754 0.20283 0.78208 1.00000
  Li3 Li 0.82495 0.41636 0.93374 1.00000
  Li4 Li 0.67525 0.17131 0.47819 1.00000
  Li5 Li 0.17505 0.58364 0.06626 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.49246 0.79717 0.21792 1.00000
  Sb1 Sb 0.64693 0.48852 0.21761 1.00000
  Sb2 Sb 0.35307 0.51148 0.78239 1.00000
  Sb3 Sb 0.87737 0.91342 0.33183 1.00000
  Sb4 Sb 0.12263 0.08658 0.66817 1.00000
Get direct link