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Ba2AlCr3O7

Alexandria ALEX

Alex-ID: agm005221799 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba2AlCr3O7
Alex-ID
agm005221799
Elements
4
Sites
13
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.56
ų
Cell a
3.8275
Å
Cell b
3.9665
Å
Cell c
11.5636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlCr3O7
Ba
2.00 · 15.4%
Al
1.00 · 7.7%
Cr
3.00 · 23.1%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.3797
eV/atom
Formation energy
-2.3269
eV/atom
Corrected total energy
-101.4182
eV
Raw total energy
-90.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2950
eV
DOS at Fermi level
0.3763
Total magnetisation
10.9754
μB

Additional Information

Prototype ID

AB2C3D7_6_spg47

Decomposition

Ba3Al4O9 Ba4Al2O7 BaCr2O4 Cr

Computed at

2023-05-06 13:46:03.870896

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: agm005221799).

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 agm005221799
data_agm005221799
_cell_length_a     3.82750
_cell_length_b     3.96653
_cell_length_c     11.56362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.55765
_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 0.50000 0.50000 0.31460 1.00000
  Ba2 Ba 0.50000 0.50000 0.68540 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.13914 1.00000
  Cr2 Cr 0.00000 0.00000 0.86086 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.10725 1.00000
  O3 O 0.50000 0.00000 0.89275 1.00000
  O4 O 0.00000 0.50000 0.10762 1.00000
  O5 O 0.00000 0.50000 0.89238 1.00000
  O6 O 0.00000 0.00000 0.31975 1.00000
  O7 O 0.00000 0.00000 0.68025 1.00000
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