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Sr2Li4Ca5

Alexandria ALEX

Alex-ID: agm005661906 · Space group: P-1 (#2)

Basic Information

Formula
Sr2Li4Ca5
Alex-ID
agm005661906
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
405.03
ų
Cell a
7.7694
Å
Cell b
6.8938
Å
Cell c
9.7354
Å
α angle
59.08
°
β angle
80.93
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li4Ca5
Sr
2.00 · 18.2%
Li
4.00 · 36.4%
Ca
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-20.5960
eV
Raw total energy
-20.5960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.0417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_800_spg2

Decomposition

Li2Ca Sr Ca

Computed at

2023-06-22 02:13:51.314314

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: agm005661906).

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 agm005661906
data_agm005661906
_cell_length_a     7.76938
_cell_length_b     6.89378
_cell_length_c     9.73536
_cell_angle_alpha  59.07681
_cell_angle_beta   80.93368
_cell_angle_gamma  65.22735
_cell_volume       405.03148
_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 0.16352 0.55191 0.30247 1.00000
  Sr2 Sr 0.83648 0.44809 0.69753 1.00000
  Li1 Li 0.55936 0.11907 0.55791 1.00000
  Li2 Li 0.44064 0.88093 0.44209 1.00000
  Li3 Li 0.63071 0.57978 0.30685 1.00000
  Li4 Li 0.36929 0.42022 0.69315 1.00000
  Ca1 Ca 0.68570 0.18621 0.15981 1.00000
  Ca2 Ca 0.31430 0.81379 0.84019 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.22204 0.18399 0.06326 1.00000
  Ca5 Ca 0.77796 0.81601 0.93674 1.00000
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