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CsSr9Li2

Alexandria ALEX

Alex-ID: agm101449652 · Space group: P6/mmm (#191)

Basic Information

Formula
CsSr9Li2
Alex-ID
agm101449652
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
653.85
ų
Cell a
13.0728
Å
Cell b
13.0728
Å
Cell c
4.4177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr9Li2
Cs
1.00 · 8.3%
Sr
9.00 · 75.0%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
0.0812
eV/atom
Corrected total energy
-18.9149
eV
Raw total energy
-18.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Cs Sr Li

Computed at

2025-05-19 23:29:57

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: agm101449652).

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 agm101449652
data_agm101449652
_cell_length_a     13.07284
_cell_length_b     13.07284
_cell_length_c     4.41775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99842
_cell_volume       653.85065
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.19854 0.80146 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.19844 0.39713 0.00000 1.00000
  Sr5 Sr 0.80146 0.19854 0.00000 1.00000
  Sr6 Sr 0.39713 0.19844 0.00000 1.00000
  Sr7 Sr 0.80156 0.60287 0.00000 1.00000
  Sr8 Sr 0.50000 0.00000 0.50000 1.00000
  Sr9 Sr 0.60287 0.80156 0.00000 1.00000
  Li1 Li 0.33326 0.66674 0.50000 1.00000
  Li2 Li 0.66674 0.33326 0.50000 1.00000
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