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Sr5LiCa2

Alexandria ALEX

Alex-ID: agm005949331 · Space group: Pbam (#55)

Basic Information

Formula
Sr5LiCa2
Alex-ID
agm005949331
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
760.94
ų
Cell a
4.2752
Å
Cell b
9.6197
Å
Cell c
18.5027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5LiCa2
Sr
10.00 · 62.5%
Li
2.00 · 12.5%
Ca
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-28.1888
eV
Raw total energy
-28.1888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.4044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_557_spg55

Decomposition

Li2Ca Sr Ca

Computed at

2023-08-28 10:33:45

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: agm005949331).

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 agm005949331
data_agm005949331
_cell_length_a     4.27518
_cell_length_b     9.61972
_cell_length_c     18.50272
_cell_angle_alpha  89.99986
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       760.94335
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sr3 Sr 0.00000 0.50013 0.73139 1.00000
  Sr4 Sr 0.00000 0.49987 0.26861 1.00000
  Sr5 Sr 0.00000 0.99987 0.23138 1.00000
  Sr6 Sr 0.00000 0.00013 0.76862 1.00000
  Sr7 Sr 0.50000 0.29271 0.88796 1.00000
  Sr8 Sr 0.50000 0.70729 0.11204 1.00000
  Sr9 Sr 0.50000 0.20730 0.38796 1.00000
  Sr10 Sr 0.50000 0.79270 0.61204 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.50000 0.21174 0.61388 1.00000
  Ca2 Ca 0.50000 0.78826 0.38612 1.00000
  Ca3 Ca 0.50000 0.28827 0.11388 1.00000
  Ca4 Ca 0.50000 0.71173 0.88612 1.00000
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