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SrCaAl4O8

Alexandria ALEX

Alex-ID: agm018400441 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
SrCaAl4O8
Alex-ID
agm018400441
Elements
4
Sites
28
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
366.40
ų
Cell a
9.8336
Å
Cell b
9.8336
Å
Cell c
5.1572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaAl4O8
Sr
2.00 · 7.1%
Ca
2.00 · 7.1%
Al
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-3.4333
eV/atom
Corrected total energy
-212.8109
eV
Raw total energy
-201.5742
eV

Electronic Structure

Indirect band gap
4.0552
eV
Direct band gap
4.1325
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4D8_73_spg36

Decomposition

Ca11Al14O32 CaAl4O7 SrAl2O4

Computed at

2024-12-29 00:53:23

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: agm018400441).

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 agm018400441
data_agm018400441
_cell_length_a     9.83358
_cell_length_b     9.83358
_cell_length_c     5.15716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.71565
_cell_volume       366.40435
_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 0.11990 0.88010 0.77337 1.00000
  Sr2 Sr 0.88010 0.11990 0.27337 1.00000
  Ca1 Ca 0.62318 0.37682 0.76747 1.00000
  Ca2 Ca 0.37682 0.62318 0.26747 1.00000
  Al1 Al 0.41990 0.99992 0.24133 1.00000
  Al2 Al 0.00008 0.58010 0.24133 1.00000
  Al3 Al 0.58010 0.00008 0.74133 1.00000
  Al4 Al 0.99992 0.41990 0.74133 1.00000
  Al5 Al 0.26912 0.18154 0.27218 1.00000
  Al6 Al 0.81846 0.73088 0.27218 1.00000
  Al7 Al 0.73088 0.81846 0.77218 1.00000
  Al8 Al 0.18154 0.26912 0.77218 1.00000
  O1 O 0.42191 0.00418 0.58587 1.00000
  O2 O 0.99582 0.57809 0.58587 1.00000
  O3 O 0.57809 0.99582 0.08587 1.00000
  O4 O 0.00418 0.42191 0.08587 1.00000
  O5 O 0.42520 0.17347 0.11826 1.00000
  O6 O 0.82653 0.57480 0.11826 1.00000
  O7 O 0.57480 0.82653 0.61826 1.00000
  O8 O 0.17347 0.42520 0.61826 1.00000
  O9 O 0.78623 0.21377 0.63597 1.00000
  O10 O 0.21377 0.78623 0.13597 1.00000
  O11 O 0.32766 0.25282 0.60173 1.00000
  O12 O 0.74718 0.67234 0.60173 1.00000
  O13 O 0.67234 0.74718 0.10173 1.00000
  O14 O 0.25282 0.32766 0.10173 1.00000
  O15 O 0.95258 0.04742 0.76952 1.00000
  O16 O 0.04742 0.95258 0.26952 1.00000
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