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BaMnO3

Alexandria ALEX

Alex-ID: agm005235955 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
BaMnO3
Alex-ID
agm005235955
Elements
3
Sites
30
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
412.65
ų
Cell a
5.7622
Å
Cell b
5.7622
Å
Cell c
14.3507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnO3
Ba
6.00 · 20.0%
Mn
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-2.4549
eV/atom
Corrected total energy
-229.4495
eV
Raw total energy
-206.7232
eV

Electronic Structure

Indirect band gap
0.9030
eV
Direct band gap
0.9346
eV
DOS at Fermi level
-0.0292
Total magnetisation
18.0670
μB

Additional Information

Prototype ID

ABC3_4811_spg187

Decomposition

BaMnO3

Computed at

2023-05-15 02:18:20.024185

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: agm005235955).

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 agm005235955
data_agm005235955
_cell_length_a     5.76225
_cell_length_b     5.76225
_cell_length_c     14.35068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       412.65486
_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 0.00000 0.16826 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.83174 1.00000
  Ba4 Ba 0.66667 0.33333 0.00000 1.00000
  Ba5 Ba 0.33333 0.66667 0.66606 1.00000
  Ba6 Ba 0.33333 0.66667 0.33394 1.00000
  Mn1 Mn 0.66667 0.33333 0.23498 1.00000
  Mn2 Mn 0.66667 0.33333 0.41234 1.00000
  Mn3 Mn 0.66667 0.33333 0.58766 1.00000
  Mn4 Mn 0.66667 0.33333 0.76502 1.00000
  Mn5 Mn 0.33333 0.66667 0.90949 1.00000
  Mn6 Mn 0.33333 0.66667 0.09051 1.00000
  O1 O 0.62352 0.81176 0.00000 1.00000
  O2 O 0.81410 0.18590 0.32606 1.00000
  O3 O 0.81410 0.18590 0.67394 1.00000
  O4 O 0.81410 0.62820 0.32606 1.00000
  O5 O 0.81410 0.62820 0.67394 1.00000
  O6 O 0.37180 0.18590 0.32606 1.00000
  O7 O 0.37180 0.18590 0.67394 1.00000
  O8 O 0.18824 0.81176 0.00000 1.00000
  O9 O 0.96400 0.48200 0.50000 1.00000
  O10 O 0.00122 0.50061 0.16450 1.00000
  O11 O 0.00122 0.50061 0.83550 1.00000
  O12 O 0.18824 0.37648 0.00000 1.00000
  O13 O 0.49939 0.99878 0.16450 1.00000
  O14 O 0.51800 0.03600 0.50000 1.00000
  O15 O 0.49939 0.99878 0.83550 1.00000
  O16 O 0.51800 0.48200 0.50000 1.00000
  O17 O 0.49939 0.50061 0.16450 1.00000
  O18 O 0.49939 0.50061 0.83550 1.00000
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