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BaYMn2O6

Alexandria ALEX

Alex-ID: agm005248655 · Space group: C2/m (#12)

Basic Information

Formula
BaYMn2O6
Alex-ID
agm005248655
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.78
ų
Cell a
5.5757
Å
Cell b
5.5757
Å
Cell c
7.8438
Å
α angle
89.69
°
β angle
89.69
°
γ angle
88.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYMn2O6
Ba
2.00 · 10.0%
Y
2.00 · 10.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-2.6825
eV/atom
Corrected total energy
-166.5986
eV
Raw total energy
-151.4477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
3.1370
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

YMnO3 BaMnO3

Computed at

2023-05-08 11:44:50.924234

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: agm005248655).

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 agm005248655
data_agm005248655
_cell_length_a     5.57574
_cell_length_b     5.57574
_cell_length_c     7.84380
_cell_angle_alpha  89.68800
_cell_angle_beta   89.68800
_cell_angle_gamma  88.69124
_cell_volume       243.78386
_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 0.75263 0.75263 0.99339 1.00000
  Ba2 Ba 0.24737 0.24737 0.00661 1.00000
  Y1 Y 0.22940 0.22940 0.50893 1.00000
  Y2 Y 0.77060 0.77060 0.49107 1.00000
  Mn1 Mn 0.25392 0.75004 0.25832 1.00000
  Mn2 Mn 0.24996 0.74608 0.74168 1.00000
  Mn3 Mn 0.74608 0.24996 0.74168 1.00000
  Mn4 Mn 0.75004 0.25392 0.25832 1.00000
  O1 O 0.96506 0.96506 0.24439 1.00000
  O2 O 0.03494 0.03494 0.75561 1.00000
  O3 O 0.19530 0.80470 0.50000 1.00000
  O4 O 0.26700 0.73300 0.00000 1.00000
  O5 O 0.45916 0.45916 0.69739 1.00000
  O6 O 0.03723 0.46894 0.28713 1.00000
  O7 O 0.80470 0.19530 0.50000 1.00000
  O8 O 0.73300 0.26700 0.00000 1.00000
  O9 O 0.96277 0.53106 0.71287 1.00000
  O10 O 0.46894 0.03723 0.28713 1.00000
  O11 O 0.54084 0.54084 0.30261 1.00000
  O12 O 0.53106 0.96277 0.71287 1.00000
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