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HEAS Data Platform · Materials Science Database

BaMg30MnO32

Alexandria ALEX

Alex-ID: agm005289447 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaMg30MnO32
Alex-ID
agm005289447
Elements
4
Sites
64
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
652.28
ų
Cell a
8.6723
Å
Cell b
8.6723
Å
Cell c
8.6729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg30MnO32
Ba
1.00 · 1.6%
Mg
30.00 · 46.9%
Mn
1.00 · 1.6%
O
32.00 · 50.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-2.9344
eV/atom
Corrected total energy
-405.3976
eV
Raw total energy
-381.2434
eV

Electronic Structure

Indirect band gap
1.4830
eV
Direct band gap
2.0247
eV
DOS at Fermi level
-0.0003
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC30D32_0_spg123

Decomposition

BaMnO2 MgO

Computed at

2024-10-12 15:10:54

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: agm005289447).

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 agm005289447
data_agm005289447
_cell_length_a     8.67230
_cell_length_b     8.67230
_cell_length_c     8.67293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.28099
_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 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.50000 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Mg6 Mg 0.50000 0.50000 0.50000 1.00000
  Mg7 Mg 0.25934 0.00000 0.24316 1.00000
  Mg8 Mg 0.25934 0.00000 0.75684 1.00000
  Mg9 Mg 0.74066 0.00000 0.24316 1.00000
  Mg10 Mg 0.74066 0.00000 0.75684 1.00000
  Mg11 Mg 0.25112 0.50000 0.24912 1.00000
  Mg12 Mg 0.25112 0.50000 0.75088 1.00000
  Mg13 Mg 0.74888 0.50000 0.24912 1.00000
  Mg14 Mg 0.74888 0.50000 0.75088 1.00000
  Mg15 Mg 0.00000 0.25934 0.24316 1.00000
  Mg16 Mg 0.00000 0.25934 0.75684 1.00000
  Mg17 Mg 0.50000 0.25112 0.24912 1.00000
  Mg18 Mg 0.50000 0.25112 0.75088 1.00000
  Mg19 Mg 0.00000 0.74066 0.24316 1.00000
  Mg20 Mg 0.00000 0.74066 0.75684 1.00000
  Mg21 Mg 0.50000 0.74888 0.24912 1.00000
  Mg22 Mg 0.50000 0.74888 0.75088 1.00000
  Mg23 Mg 0.25161 0.25161 0.00000 1.00000
  Mg24 Mg 0.25775 0.25775 0.50000 1.00000
  Mg25 Mg 0.74839 0.25161 0.00000 1.00000
  Mg26 Mg 0.74225 0.25775 0.50000 1.00000
  Mg27 Mg 0.25161 0.74839 0.00000 1.00000
  Mg28 Mg 0.25775 0.74225 0.50000 1.00000
  Mg29 Mg 0.74839 0.74839 0.00000 1.00000
  Mg30 Mg 0.74225 0.74225 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.26287 0.00000 1.00000
  O2 O 0.00000 0.27914 0.50000 1.00000
  O3 O 0.50000 0.25279 0.00000 1.00000
  O4 O 0.50000 0.25608 0.50000 1.00000
  O5 O 0.00000 0.73713 0.00000 1.00000
  O6 O 0.00000 0.72086 0.50000 1.00000
  O7 O 0.50000 0.74721 0.00000 1.00000
  O8 O 0.50000 0.74392 0.50000 1.00000
  O9 O 0.24955 0.24955 0.25021 1.00000
  O10 O 0.24955 0.24955 0.74979 1.00000
  O11 O 0.75045 0.24955 0.25021 1.00000
  O12 O 0.75045 0.24955 0.74979 1.00000
  O13 O 0.24955 0.75045 0.25021 1.00000
  O14 O 0.24955 0.75045 0.74979 1.00000
  O15 O 0.75045 0.75045 0.25021 1.00000
  O16 O 0.75045 0.75045 0.74979 1.00000
  O17 O 0.00000 0.00000 0.22568 1.00000
  O18 O 0.00000 0.00000 0.77432 1.00000
  O19 O 0.50000 0.00000 0.24548 1.00000
  O20 O 0.50000 0.00000 0.75452 1.00000
  O21 O 0.00000 0.50000 0.24548 1.00000
  O22 O 0.00000 0.50000 0.75452 1.00000
  O23 O 0.50000 0.50000 0.24872 1.00000
  O24 O 0.50000 0.50000 0.75128 1.00000
  O25 O 0.26287 0.00000 0.00000 1.00000
  O26 O 0.27914 0.00000 0.50000 1.00000
  O27 O 0.73713 0.00000 0.00000 1.00000
  O28 O 0.72086 0.00000 0.50000 1.00000
  O29 O 0.25279 0.50000 0.00000 1.00000
  O30 O 0.25608 0.50000 0.50000 1.00000
  O31 O 0.74721 0.50000 0.00000 1.00000
  O32 O 0.74392 0.50000 0.50000 1.00000
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