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Ca4Al6O13

Alexandria ALEX

Alex-ID: agm005227208 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Ca4Al6O13
Alex-ID
agm005227208
Elements
3
Sites
23
Space group
I-43m (#217)
Crystal system
cubic
Volume
319.10
ų
Cell a
7.4562
Å
Cell b
7.4562
Å
Cell c
7.4562
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al6O13
Ca
4.00 · 17.4%
Al
6.00 · 26.1%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-3.2937
eV/atom
Corrected total energy
-170.6937
eV
Raw total energy
-161.5639
eV

Electronic Structure

Indirect band gap
3.5841
eV
Direct band gap
3.6099
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1715
μB

Additional Information

Prototype ID

A4B6C13_18_spg217

Decomposition

CaAl4O7 Ca11Al14O32

Computed at

2023-05-09 09:44:15.209901

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: agm005227208).

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 agm005227208
data_agm005227208
_cell_length_a     7.45621
_cell_length_b     7.45621
_cell_length_c     7.45621
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       319.10448
_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
  Ca1 Ca 0.68267 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.68267 0.00000 1.00000
  Ca3 Ca 0.31733 0.31733 0.31733 1.00000
  Ca4 Ca 0.00000 0.00000 0.68267 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.50000 0.25000 0.75000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.75000 0.50000 0.25000 1.00000
  Al5 Al 0.25000 0.50000 0.75000 1.00000
  Al6 Al 0.50000 0.75000 0.25000 1.00000
  O1 O 0.00000 0.25760 0.54247 1.00000
  O2 O 0.45753 0.71513 0.45753 1.00000
  O3 O 0.54247 0.00000 0.25760 1.00000
  O4 O 0.45753 0.45753 0.71513 1.00000
  O5 O 0.25760 0.54247 0.00000 1.00000
  O6 O 0.28487 0.74240 0.74240 1.00000
  O7 O 0.54247 0.25760 0.00000 1.00000
  O8 O 0.74240 0.74240 0.28487 1.00000
  O9 O 0.74240 0.28487 0.74240 1.00000
  O10 O 0.00000 0.54247 0.25760 1.00000
  O11 O 0.25760 0.00000 0.54247 1.00000
  O12 O 0.71513 0.45753 0.45753 1.00000
  O13 O 0.00000 0.00000 0.00000 1.00000
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