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Sr(CaAl)4

Alexandria ALEX

Alex-ID: agm003594867 · Space group: P4_2/n (#86)

Basic Information

Formula
Sr(CaAl)4
Alex-ID
agm003594867
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
632.38
ų
Cell a
6.2310
Å
Cell b
10.0742
Å
Cell c
10.0742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CaAl)4
Sr
2.00 · 11.1%
Ca
8.00 · 44.4%
Al
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-49.2746
eV
Raw total energy
-49.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.7741
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ca8Al3 CaAl2 Sr

Computed at

2022-04-04 13:55:48.190495

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: agm003594867).

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 agm003594867
data_agm003594867
_cell_length_a     6.23102
_cell_length_b     10.07417
_cell_length_c     10.07417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       632.37945
_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 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.37413 0.34613 0.89840 1.00000
  Ca2 Ca 0.87413 0.60160 0.84613 1.00000
  Ca3 Ca 0.37413 0.65387 0.10160 1.00000
  Ca4 Ca 0.12587 0.15387 0.60160 1.00000
  Ca5 Ca 0.62587 0.89840 0.65387 1.00000
  Ca6 Ca 0.12587 0.84613 0.39840 1.00000
  Ca7 Ca 0.87413 0.39840 0.15387 1.00000
  Ca8 Ca 0.62587 0.10160 0.34613 1.00000
  Al1 Al 0.62790 0.78548 0.34473 1.00000
  Al2 Al 0.62790 0.21452 0.65527 1.00000
  Al3 Al 0.12790 0.84473 0.71452 1.00000
  Al4 Al 0.87210 0.28548 0.84473 1.00000
  Al5 Al 0.87210 0.71452 0.15527 1.00000
  Al6 Al 0.37210 0.34473 0.21452 1.00000
  Al7 Al 0.37210 0.65527 0.78548 1.00000
  Al8 Al 0.12790 0.15527 0.28548 1.00000
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