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SrLiCa14

Alexandria ALEX

Alex-ID: agm005774627 · Space group: P4/mmm (#123)

Basic Information

Formula
SrLiCa14
Alex-ID
agm005774627
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
668.12
ų
Cell a
7.8727
Å
Cell b
7.8727
Å
Cell c
10.7797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiCa14
Sr
1.00 · 6.3%
Li
1.00 · 6.3%
Ca
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-31.1773
eV
Raw total energy
-31.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Li2Ca Sr Ca

Computed at

2023-07-18 22:58:48.859511

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: agm005774627).

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 agm005774627
data_agm005774627
_cell_length_a     7.87274
_cell_length_b     7.87274
_cell_length_c     10.77974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.24862
_cell_volume       668.12136
_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 0.37501 0.62499 0.00000 1.00000
  Li1 Li 0.87444 0.12556 0.00000 1.00000
  Ca1 Ca 0.37507 0.62493 0.50000 1.00000
  Ca2 Ca 0.87504 0.12496 0.50000 1.00000
  Ca3 Ca 0.87506 0.62503 0.00000 1.00000
  Ca4 Ca 0.87506 0.62489 0.50000 1.00000
  Ca5 Ca 0.37497 0.12494 0.00000 1.00000
  Ca6 Ca 0.37511 0.12494 0.50000 1.00000
  Ca7 Ca 0.63079 0.88072 0.75152 1.00000
  Ca8 Ca 0.63079 0.88072 0.24848 1.00000
  Ca9 Ca 0.11928 0.36921 0.75152 1.00000
  Ca10 Ca 0.11928 0.36921 0.24848 1.00000
  Ca11 Ca 0.12053 0.87947 0.75104 1.00000
  Ca12 Ca 0.12053 0.87947 0.24896 1.00000
  Ca13 Ca 0.62952 0.37048 0.75106 1.00000
  Ca14 Ca 0.62952 0.37048 0.24894 1.00000
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