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Ba2AlCrSbO3

Alexandria ALEX

Alex-ID: agm010867779 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2AlCrSbO3
Alex-ID
agm010867779
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
306.50
ų
Cell a
4.0577
Å
Cell b
4.0577
Å
Cell c
18.6154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlCrSbO3
Ba
4.00 · 25.0%
Al
2.00 · 12.5%
Cr
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
-2.1700
eV/atom
Corrected total energy
-107.1431
eV
Raw total energy
-98.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
1.2500
Total magnetisation
7.9842
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Ba3Al4O9 BaCr2O4 Ba4Al2O7 BaSb Cr

Computed at

2024-03-07 10:28:26.713875

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: agm010867779).

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 agm010867779
data_agm010867779
_cell_length_a     4.05766
_cell_length_b     4.05766
_cell_length_c     18.61540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.49534
_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 0.00000 0.78472 1.00000
  Ba2 Ba 0.00000 0.50000 0.21528 1.00000
  Ba3 Ba 0.50000 0.00000 0.57796 1.00000
  Ba4 Ba 0.00000 0.50000 0.42204 1.00000
  Al1 Al 0.00000 0.50000 0.66740 1.00000
  Al2 Al 0.50000 0.00000 0.33260 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.89740 1.00000
  Sb2 Sb 0.50000 0.00000 0.10260 1.00000
  O1 O 0.50000 0.50000 0.68628 1.00000
  O2 O 0.00000 0.00000 0.68628 1.00000
  O3 O 0.00000 0.00000 0.31372 1.00000
  O4 O 0.50000 0.50000 0.31372 1.00000
  O5 O 0.00000 0.50000 0.57098 1.00000
  O6 O 0.50000 0.00000 0.42902 1.00000
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