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BaNdMnCoO6

Alexandria ALEX

Alex-ID: agm005262176 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
BaNdMnCoO6
Alex-ID
agm005262176
Elements
5
Sites
20
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
241.53
ų
Cell a
5.5527
Å
Cell b
5.5527
Å
Cell c
7.8336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdMnCoO6
Ba
2.00 · 10.0%
Nd
2.00 · 10.0%
Mn
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-2.4725
eV/atom
Corrected total energy
-154.9246
eV
Raw total energy
-139.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
4.0010
Total magnetisation
9.8933
μB

Additional Information

Prototype ID

ABCDE6_11_spg129

Decomposition

BaMnO3 Nd2MnCoO6 BaCoO3

Computed at

2023-05-08 11:48:16.873751

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: agm005262176).

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 agm005262176
data_agm005262176
_cell_length_a     5.55272
_cell_length_b     5.55272
_cell_length_c     7.83359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.23691
_cell_volume       241.52867
_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 0.75334 0.24666 0.00609 1.00000
  Ba2 Ba 0.24666 0.75334 0.00609 1.00000
  Nd1 Nd 0.76109 0.23891 0.49440 1.00000
  Nd2 Nd 0.23891 0.76109 0.49440 1.00000
  Mn1 Mn 0.74806 0.74806 0.74702 1.00000
  Mn2 Mn 0.25194 0.25194 0.74702 1.00000
  Co1 Co 0.25228 0.25228 0.25595 1.00000
  Co2 Co 0.74772 0.74772 0.25595 1.00000
  O1 O 0.26452 0.26452 0.99511 1.00000
  O2 O 0.73548 0.73548 0.99511 1.00000
  O3 O 0.50000 0.50000 0.30011 1.00000
  O4 O 0.50000 0.50000 0.70077 1.00000
  O5 O 0.00000 0.00000 0.25197 1.00000
  O6 O 0.00000 0.00000 0.75088 1.00000
  O7 O 0.00000 0.50000 0.27679 1.00000
  O8 O 0.50000 0.00000 0.72219 1.00000
  O9 O 0.00000 0.50000 0.72219 1.00000
  O10 O 0.50000 0.00000 0.27679 1.00000
  O11 O 0.21068 0.21068 0.50058 1.00000
  O12 O 0.78932 0.78932 0.50058 1.00000
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