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Sr14LiCa

Alexandria ALEX

Alex-ID: agm005774632 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr14LiCa
Alex-ID
agm005774632
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
834.09
ų
Cell a
8.4594
Å
Cell b
8.4594
Å
Cell c
11.6555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr14LiCa
Sr
14.00 · 87.5%
Li
1.00 · 6.3%
Ca
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-27.1154
eV
Raw total energy
-27.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0593
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Li2Ca Sr Ca

Computed at

2023-07-18 21:56:13.693601

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: agm005774632).

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 agm005774632
data_agm005774632
_cell_length_a     8.45940
_cell_length_b     8.45940
_cell_length_c     11.65551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01001
_cell_volume       834.08583
_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 0.87501 0.87501 0.00000 1.00000
  Sr2 Sr 0.37500 0.37500 0.00000 1.00000
  Sr3 Sr 0.87500 0.37501 0.50000 1.00000
  Sr4 Sr 0.87500 0.37500 0.00000 1.00000
  Sr5 Sr 0.37501 0.87500 0.50000 1.00000
  Sr6 Sr 0.37500 0.87500 0.00000 1.00000
  Sr7 Sr 0.62364 0.12637 0.25942 1.00000
  Sr8 Sr 0.62364 0.12637 0.74058 1.00000
  Sr9 Sr 0.12637 0.62364 0.25942 1.00000
  Sr10 Sr 0.12637 0.62364 0.74058 1.00000
  Sr11 Sr 0.62353 0.62353 0.25945 1.00000
  Sr12 Sr 0.62353 0.62353 0.74055 1.00000
  Sr13 Sr 0.12647 0.12647 0.25946 1.00000
  Sr14 Sr 0.12647 0.12647 0.74054 1.00000
  Li1 Li 0.37498 0.37498 0.50000 1.00000
  Ca1 Ca 0.87500 0.87500 0.50000 1.00000
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