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HEAS Data Platform · Materials Science Database

Ba6Ca2Al2Co2O15

Alexandria ALEX

Alex-ID: agm010168889 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba6Ca2Al2Co2O15
Alex-ID
agm010168889
Elements
5
Sites
27
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
449.83
ų
Cell a
5.9389
Å
Cell b
5.9389
Å
Cell c
14.7527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ca2Al2Co2O15
Ba
6.00 · 22.2%
Ca
2.00 · 7.4%
Al
2.00 · 7.4%
Co
2.00 · 7.4%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.7826
eV/atom
Corrected total energy
-186.7836
eV
Raw total energy
-172.5012
eV

Electronic Structure

Indirect band gap
0.8065
eV
Direct band gap
0.9495
eV
DOS at Fermi level
-0.0802
Total magnetisation
5.9700
μB

Additional Information

Prototype ID

A2B2C2D6E15_0_spg38

Decomposition

Ba4Al2O7 Ba2CoO4 Ba3Al4O9 CaO

Computed at

2024-11-02 08:39:56.091599

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: agm010168889).

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 agm010168889
data_agm010168889
_cell_length_a     5.93893
_cell_length_b     5.93893
_cell_length_c     14.75274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.17491
_cell_volume       449.83253
_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
  Ba1 Ba 0.32931 0.67069 0.68336 1.00000
  Ba2 Ba 0.32931 0.67069 0.31664 1.00000
  Ba3 Ba 0.02142 0.97858 0.50000 1.00000
  Ba4 Ba 0.65192 0.34808 0.16434 1.00000
  Ba5 Ba 0.65192 0.34808 0.83566 1.00000
  Ba6 Ba 0.97817 0.02183 0.00000 1.00000
  Ca1 Ca 0.98929 0.01071 0.74401 1.00000
  Ca2 Ca 0.98929 0.01071 0.25599 1.00000
  Al1 Al 0.66886 0.33114 0.61153 1.00000
  Al2 Al 0.66886 0.33114 0.38847 1.00000
  Co1 Co 0.30559 0.69441 0.09536 1.00000
  Co2 Co 0.30559 0.69441 0.90464 1.00000
  O1 O 0.84934 0.63060 0.66921 1.00000
  O2 O 0.84043 0.15957 0.62333 1.00000
  O3 O 0.36940 0.15066 0.66921 1.00000
  O4 O 0.84934 0.63060 0.33079 1.00000
  O5 O 0.84043 0.15957 0.37667 1.00000
  O6 O 0.36940 0.15066 0.33079 1.00000
  O7 O 0.14887 0.85113 0.85154 1.00000
  O8 O 0.61805 0.82517 0.84058 1.00000
  O9 O 0.17483 0.38195 0.84058 1.00000
  O10 O 0.14887 0.85113 0.14846 1.00000
  O11 O 0.61805 0.82517 0.15942 1.00000
  O12 O 0.17483 0.38195 0.15942 1.00000
  O13 O 0.60353 0.39647 0.50000 1.00000
  O14 O 0.06620 0.51073 0.00000 1.00000
  O15 O 0.48927 0.93380 0.00000 1.00000
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