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BaMn4AlO7

Alexandria ALEX

Alex-ID: agm005227346 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaMn4AlO7
Alex-ID
agm005227346
Elements
4
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
346.01
ų
Cell a
6.3095
Å
Cell b
6.3095
Å
Cell c
10.0360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn4AlO7
Ba
2.00 · 7.7%
Mn
8.00 · 30.8%
Al
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-2.2878
eV/atom
Corrected total energy
-213.5916
eV
Raw total energy
-190.3127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0245
Total magnetisation
38.0000
μB

Additional Information

Prototype ID

ABC4D7_1_spg186

Decomposition

Ba4Mn3O9 MnO Mn3O4 BaAl2O4

Computed at

2023-05-10 17:50:31.757023

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: agm005227346).

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 agm005227346
data_agm005227346
_cell_length_a     6.30952
_cell_length_b     6.30952
_cell_length_c     10.03598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       346.00543
_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 0.66667 0.33333 0.52162 1.00000
  Ba2 Ba 0.33333 0.66667 0.02162 1.00000
  Mn1 Mn 0.82244 0.17756 0.19549 1.00000
  Mn2 Mn 0.64489 0.82244 0.69549 1.00000
  Mn3 Mn 0.17756 0.35511 0.69549 1.00000
  Mn4 Mn 0.82244 0.64489 0.19549 1.00000
  Mn5 Mn 0.35511 0.17756 0.19549 1.00000
  Mn6 Mn 0.17756 0.82244 0.69549 1.00000
  Mn7 Mn 0.00000 0.00000 0.44716 1.00000
  Mn8 Mn 0.00000 0.00000 0.94716 1.00000
  Al1 Al 0.66667 0.33333 0.88511 1.00000
  Al2 Al 0.33333 0.66667 0.38511 1.00000
  O1 O 0.81559 0.18441 0.99202 1.00000
  O2 O 0.63118 0.81559 0.49202 1.00000
  O3 O 0.18441 0.36882 0.49202 1.00000
  O4 O 0.81559 0.63118 0.99202 1.00000
  O5 O 0.36882 0.18441 0.99202 1.00000
  O6 O 0.18441 0.81559 0.49202 1.00000
  O7 O 0.00000 0.00000 0.73557 1.00000
  O8 O 0.00000 0.00000 0.23557 1.00000
  O9 O 0.47968 0.52032 0.26067 1.00000
  O10 O 0.95937 0.47968 0.76067 1.00000
  O11 O 0.52032 0.04063 0.76067 1.00000
  O12 O 0.47968 0.95937 0.26067 1.00000
  O13 O 0.52032 0.47968 0.76067 1.00000
  O14 O 0.04063 0.52032 0.26067 1.00000
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