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BaMn4O8

Alexandria ALEX

Alex-ID: agm005267443 · Space group: P-31m (#162)

Basic Information

Formula
BaMn4O8
Alex-ID
agm005267443
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
223.18
ų
Cell a
5.6280
Å
Cell b
5.6280
Å
Cell c
8.1362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn4O8
Ba
1.00 · 7.7%
Mn
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3363
eV/atom
Formation energy
-1.8237
eV/atom
Corrected total energy
-101.9752
eV
Raw total energy
-89.6334
eV

Electronic Structure

Indirect band gap
0.1037
eV
Direct band gap
0.1037
eV
DOS at Fermi level
2.0545
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB4C8_60_spg162

Decomposition

BaMn6O12 BaMnO3 Mn2O3

Computed at

2023-05-06 14:10:58.294420

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: agm005267443).

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 agm005267443
data_agm005267443
_cell_length_a     5.62796
_cell_length_b     5.62796
_cell_length_c     8.13615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.17824
_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 0.00000 1.00000
  Mn1 Mn 0.33333 0.66667 0.76988 1.00000
  Mn2 Mn 0.66667 0.33333 0.76988 1.00000
  Mn3 Mn 0.33333 0.66667 0.23012 1.00000
  Mn4 Mn 0.66667 0.33333 0.23012 1.00000
  O1 O 0.35588 0.35588 0.72880 1.00000
  O2 O 0.64412 0.00000 0.72880 1.00000
  O3 O 0.00000 0.64412 0.72880 1.00000
  O4 O 0.64412 0.64412 0.27120 1.00000
  O5 O 0.00000 0.35588 0.27120 1.00000
  O6 O 0.35588 0.00000 0.27120 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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