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Sr8Li3Ca2

Alexandria ALEX

Alex-ID: agm005642986 · Space group: P2/m (#10)

Basic Information

Formula
Sr8Li3Ca2
Alex-ID
agm005642986
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
613.11
ų
Cell a
6.2635
Å
Cell b
9.6228
Å
Cell c
10.9815
Å
α angle
112.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Li3Ca2
Sr
8.00 · 61.5%
Li
3.00 · 23.1%
Ca
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
0.0925
eV/atom
Corrected total energy
-22.0596
eV
Raw total energy
-22.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

Li2Ca Sr Ca

Computed at

2023-06-16 01:06:40.074921

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: agm005642986).

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 agm005642986
data_agm005642986
_cell_length_a     6.26352
_cell_length_b     9.62278
_cell_length_c     10.98149
_cell_angle_alpha  112.13211
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       613.11199
_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
  Sr1 Sr 1.00000 0.59507 0.35623 1.00000
  Sr2 Sr 0.00000 0.40493 0.64377 1.00000
  Sr3 Sr 1.00000 0.11070 0.19955 1.00000
  Sr4 Sr 0.00000 0.88930 0.80045 1.00000
  Sr5 Sr 0.50000 0.60834 0.88045 1.00000
  Sr6 Sr 0.50000 0.13989 0.71473 1.00000
  Sr7 Sr 0.50000 0.86011 0.28527 1.00000
  Sr8 Sr 0.50000 0.39166 0.11955 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.32385 0.94537 1.00000
  Li3 Li 0.00000 0.67615 0.05463 1.00000
  Ca1 Ca 0.50000 0.30051 0.42296 1.00000
  Ca2 Ca 0.50000 0.69949 0.57704 1.00000
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