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Sr4Ca12Cl

Alexandria ALEX

Alex-ID: agm099495342 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr4Ca12Cl
Alex-ID
agm099495342
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
737.66
ų
Cell a
11.3390
Å
Cell b
11.3390
Å
Cell c
5.7374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca12Cl
Sr
4.00 · 23.5%
Ca
12.00 · 70.6%
Cl
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-35.2194
eV
Raw total energy
-35.2194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3470
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Sr Ca SrCl2

Computed at

2025-04-14 15:44:10

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: agm099495342).

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 agm099495342
data_agm099495342
_cell_length_a     11.33895
_cell_length_b     11.33895
_cell_length_c     5.73736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       737.66360
_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 0.74688 0.74688 0.00000 1.00000
  Sr2 Sr 0.25312 0.74688 0.00000 1.00000
  Sr3 Sr 0.74688 0.25312 0.00000 1.00000
  Sr4 Sr 0.25312 0.25312 0.00000 1.00000
  Ca1 Ca 0.00000 0.73377 0.50000 1.00000
  Ca2 Ca 0.50000 0.74643 0.50000 1.00000
  Ca3 Ca 0.00000 0.26623 0.50000 1.00000
  Ca4 Ca 0.50000 0.25357 0.50000 1.00000
  Ca5 Ca 0.73377 0.00000 0.50000 1.00000
  Ca6 Ca 0.26623 0.00000 0.50000 1.00000
  Ca7 Ca 0.74643 0.50000 0.50000 1.00000
  Ca8 Ca 0.25357 0.50000 0.50000 1.00000
  Ca9 Ca 0.00000 0.00000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.00000 1.00000
  Ca11 Ca 0.00000 0.50000 0.00000 1.00000
  Ca12 Ca 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
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