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Ba2MnAlSbO3

Alexandria ALEX

Alex-ID: agm010879577 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2MnAlSbO3
Alex-ID
agm010879577
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
308.93
ų
Cell a
4.0873
Å
Cell b
4.0873
Å
Cell c
18.4916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MnAlSbO3
Ba
4.00 · 25.0%
Mn
2.00 · 12.5%
Al
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1909
eV/atom
Formation energy
-2.1924
eV/atom
Corrected total energy
-106.5931
eV
Raw total energy
-99.0177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1398
eV
DOS at Fermi level
1.7538
Total magnetisation
9.2626
μB

Additional Information

Prototype ID

ABCD2E3_49_spg129

Decomposition

Ba3Al4O9 Ba4Al2O7 Ba2Mn2Sb2O

Computed at

2024-03-17 19:50:57.057139

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: agm010879577).

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 agm010879577
data_agm010879577
_cell_length_a     4.08734
_cell_length_b     4.08734
_cell_length_c     18.49159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.92623
_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 0.00000 0.50000 0.78532 1.00000
  Ba2 Ba 0.50000 0.00000 0.21468 1.00000
  Ba3 Ba 0.00000 0.50000 0.57835 1.00000
  Ba4 Ba 0.50000 0.00000 0.42165 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.66766 1.00000
  Al2 Al 0.00000 0.50000 0.33234 1.00000
  Sb1 Sb 0.50000 0.00000 0.89739 1.00000
  Sb2 Sb 0.00000 0.50000 0.10261 1.00000
  O1 O 0.00000 0.00000 0.68686 1.00000
  O2 O 0.50000 0.50000 0.68686 1.00000
  O3 O 0.50000 0.50000 0.31314 1.00000
  O4 O 0.00000 0.00000 0.31314 1.00000
  O5 O 0.50000 0.00000 0.57084 1.00000
  O6 O 0.00000 0.50000 0.42916 1.00000
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