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Li7(Ce2Sb3)2

Alexandria ALEX

Alex-ID: agm016496492 · Space group: C2/m (#12)

Basic Information

Formula
Li7(Ce2Sb3)2
Alex-ID
agm016496492
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.64
ų
Cell a
8.7751
Å
Cell b
8.7751
Å
Cell c
12.3754
Å
α angle
59.02
°
β angle
120.98
°
γ angle
150.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7(Ce2Sb3)2
Li
7.00 · 41.2%
Ce
4.00 · 23.5%
Sb
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.8068
eV/atom
Corrected total energy
-75.5815
eV
Raw total energy
-75.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
26.6602
Total magnetisation
4.6695
μB

Additional Information

Prototype ID

A4B6C7_4_spg12

Decomposition

Ce4Sb3 Li3CeSb2 CeSb

Computed at

2025-02-02 09:13:59

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: agm016496492).

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 agm016496492
data_agm016496492
_cell_length_a     8.77508
_cell_length_b     8.77508
_cell_length_c     12.37537
_cell_angle_alpha  59.02379
_cell_angle_beta   120.97621
_cell_angle_gamma  150.13131
_cell_volume       401.63954
_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 0.06000 0.94000 0.32352 1.00000
  Li2 Li 0.94000 0.06000 0.67648 1.00000
  Li3 Li 0.24332 0.75668 0.08843 1.00000
  Li4 Li 0.75668 0.24332 0.91157 1.00000
  Li5 Li 0.41791 0.58209 0.33900 1.00000
  Li6 Li 0.58209 0.41791 0.66100 1.00000
  Li7 Li 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.25669 0.74331 0.66108 1.00000
  Ce2 Ce 0.74331 0.25669 0.33892 1.00000
  Ce3 Ce 0.44474 0.55526 0.08098 1.00000
  Ce4 Ce 0.55526 0.44474 0.91902 1.00000
  Sb1 Sb 0.10946 0.89054 0.14658 1.00000
  Sb2 Sb 0.89054 0.10946 0.85342 1.00000
  Sb3 Sb 0.14359 0.85641 0.81451 1.00000
  Sb4 Sb 0.85641 0.14359 0.18549 1.00000
  Sb5 Sb 0.38423 0.61577 0.53493 1.00000
  Sb6 Sb 0.61577 0.38423 0.46507 1.00000
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