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Li7Y3Sb4

Alexandria ALEX

Alex-ID: agm010103423 · Space group: C2/m (#12)

Basic Information

Formula
Li7Y3Sb4
Alex-ID
agm010103423
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.79
ų
Cell a
8.4760
Å
Cell b
8.4760
Å
Cell c
10.5829
Å
α angle
53.81
°
β angle
53.81
°
γ angle
30.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Y3Sb4
Li
7.00 · 50.0%
Y
3.00 · 21.4%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.6775
eV/atom
Corrected total energy
-58.7604
eV
Raw total energy
-58.7604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0719
eV
DOS at Fermi level
6.9402
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

LiYSb Li3Sb Li

Computed at

2024-03-17 08:08:43.114065

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: agm010103423).

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 agm010103423
data_agm010103423
_cell_length_a     8.47604
_cell_length_b     8.47604
_cell_length_c     10.58287
_cell_angle_alpha  53.81337
_cell_angle_beta   53.81337
_cell_angle_gamma  30.80255
_cell_volume       307.78849
_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 0.34067 0.34067 0.49987 1.00000
  Li2 Li 0.48056 0.48056 0.82663 1.00000
  Li3 Li 0.83638 0.83638 0.92744 1.00000
  Li4 Li 0.65933 0.65933 0.50013 1.00000
  Li5 Li 0.16362 0.16362 0.07256 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.51944 0.51944 0.17337 1.00000
  Y1 Y 0.29119 0.29119 0.24838 1.00000
  Y2 Y 0.70881 0.70881 0.75162 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.65432 0.65432 0.24896 1.00000
  Sb2 Sb 0.34568 0.34568 0.75104 1.00000
  Sb3 Sb 0.88879 0.88879 0.33231 1.00000
  Sb4 Sb 0.11121 0.11121 0.66769 1.00000
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