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BaNdMnO4

Alexandria ALEX

Alex-ID: agm010806935 · Space group: Cm (#8)

Basic Information

Formula
BaNdMnO4
Alex-ID
agm010806935
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
306.97
ų
Cell a
7.0582
Å
Cell b
7.0582
Å
Cell c
10.4908
Å
α angle
57.03
°
β angle
57.03
°
γ angle
46.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdMnO4
Ba
3.00 · 14.3%
Nd
3.00 · 14.3%
Mn
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-2.9260
eV/atom
Corrected total energy
-168.5380
eV
Raw total energy
-155.0679
eV

Electronic Structure

Indirect band gap
0.2469
eV
Direct band gap
0.2469
eV
DOS at Fermi level
0.6117
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD4_1425_spg8

Decomposition

Ba5Nd5Mn10O26 Ba9Mn7O21 Ba4Mn2O7 Nd2O3

Computed at

2024-05-04 23:57:56.766610

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: agm010806935).

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 agm010806935
data_agm010806935
_cell_length_a     7.05824
_cell_length_b     7.05824
_cell_length_c     10.49079
_cell_angle_alpha  57.02965
_cell_angle_beta   57.02965
_cell_angle_gamma  46.84389
_cell_volume       306.97135
_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 0.31739 0.31739 0.66292 1.00000
  Ba2 Ba 0.64041 0.64041 0.00707 1.00000
  Ba3 Ba 0.35413 0.35413 0.99566 1.00000
  Nd1 Nd 0.96996 0.96996 0.33904 1.00000
  Nd2 Nd 0.68693 0.68693 0.35164 1.00000
  Nd3 Nd 0.03476 0.03476 0.65999 1.00000
  Mn1 Mn 0.33005 0.33005 0.33210 1.00000
  Mn2 Mn 0.67338 0.67338 0.66794 1.00000
  Mn3 Mn 0.99511 0.99511 0.99988 1.00000
  O1 O 0.13598 0.13598 0.36568 1.00000
  O2 O 0.86270 0.86270 0.95924 1.00000
  O3 O 0.52717 0.52717 0.63734 1.00000
  O4 O 0.85600 0.85600 0.64820 1.00000
  O5 O 0.51844 0.51844 0.32772 1.00000
  O6 O 0.12673 0.12673 0.04467 1.00000
  O7 O 0.65433 0.13289 0.18089 1.00000
  O8 O 0.32954 0.84282 0.82708 1.00000
  O9 O 0.00387 0.50741 0.49250 1.00000
  O10 O 0.50741 0.00387 0.49250 1.00000
  O11 O 0.13289 0.65433 0.18089 1.00000
  O12 O 0.84282 0.32954 0.82708 1.00000
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