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BaNdMnCo3O7

Alexandria ALEX

Alex-ID: agm010957740 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaNdMnCo3O7
Alex-ID
agm010957740
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
392.87
ų
Cell a
6.4514
Å
Cell b
6.4514
Å
Cell c
10.8994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdMnCo3O7
Ba
2.00 · 7.7%
Nd
2.00 · 7.7%
Mn
2.00 · 7.7%
Co
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-2.1240
eV/atom
Corrected total energy
-199.1097
eV
Raw total energy
-174.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6944
Total magnetisation
25.7831
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

Ba5Nd5Mn10O26 Ba9Mn7O21 Nd2MnCoO6 BaNd2CoO5 CoO

Computed at

2024-06-24 11:32:17.857763

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: agm010957740).

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 agm010957740
data_agm010957740
_cell_length_a     6.45142
_cell_length_b     6.45142
_cell_length_c     10.89943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.86583
_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 0.66667 0.33333 0.97013 1.00000
  Ba2 Ba 0.33333 0.66667 0.47013 1.00000
  Nd1 Nd 0.66667 0.33333 0.63189 1.00000
  Nd2 Nd 0.33333 0.66667 0.13189 1.00000
  Mn1 Mn 0.00000 0.00000 0.06956 1.00000
  Mn2 Mn 0.00000 0.00000 0.56956 1.00000
  Co1 Co 0.16911 0.83089 0.82143 1.00000
  Co2 Co 0.66177 0.83089 0.82143 1.00000
  Co3 Co 0.16911 0.33823 0.82143 1.00000
  Co4 Co 0.83089 0.16911 0.32143 1.00000
  Co5 Co 0.33823 0.16911 0.32143 1.00000
  Co6 Co 0.83089 0.66177 0.32143 1.00000
  O1 O 0.50385 0.49615 0.77139 1.00000
  O2 O 0.99229 0.49615 0.77139 1.00000
  O3 O 0.50385 0.00771 0.77139 1.00000
  O4 O 0.49615 0.50385 0.27139 1.00000
  O5 O 0.00771 0.50385 0.27139 1.00000
  O6 O 0.49615 0.99229 0.27139 1.00000
  O7 O 0.16296 0.83704 0.00136 1.00000
  O8 O 0.67408 0.83704 0.00136 1.00000
  O9 O 0.16296 0.32592 0.00136 1.00000
  O10 O 0.83704 0.16296 0.50136 1.00000
  O11 O 0.32592 0.16296 0.50136 1.00000
  O12 O 0.83704 0.67408 0.50136 1.00000
  O13 O 0.00000 0.00000 0.25488 1.00000
  O14 O 0.00000 0.00000 0.75488 1.00000
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