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BaSrNdMnO6

Alexandria ALEX

Alex-ID: agm005271383 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaSrNdMnO6
Alex-ID
agm005271383
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.36
ų
Cell a
5.9552
Å
Cell b
5.9763
Å
Cell c
8.4123
Å
α angle
90.48
°
β angle
90.59
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrNdMnO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Nd
2.00 · 10.0%
Mn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-2.7419
eV/atom
Corrected total energy
-149.4441
eV
Raw total energy
-137.6550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
12.4872
Total magnetisation
8.1925
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr7Mn4O15 Ba4Mn3O10 Ba3SrO8 NdO2 Nd2O3

Computed at

2023-05-08 12:25:14.514099

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: agm005271383).

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 agm005271383
data_agm005271383
_cell_length_a     5.95518
_cell_length_b     5.97626
_cell_length_c     8.41227
_cell_angle_alpha  90.47646
_cell_angle_beta   90.58988
_cell_angle_gamma  89.82408
_cell_volume       299.36261
_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 0.00862 0.00323 0.24935 1.00000
  Ba2 Ba 0.99138 0.99677 0.75065 1.00000
  Sr1 Sr 0.52112 0.49515 0.25388 1.00000
  Sr2 Sr 0.47888 0.50485 0.74612 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  O1 O 0.26289 0.78298 0.97793 1.00000
  O2 O 0.74772 0.70087 0.53452 1.00000
  O3 O 0.73711 0.21702 0.02207 1.00000
  O4 O 0.25228 0.29913 0.46548 1.00000
  O5 O 0.71189 0.75900 0.96308 1.00000
  O6 O 0.21135 0.74409 0.51587 1.00000
  O7 O 0.28811 0.24100 0.03692 1.00000
  O8 O 0.78865 0.25591 0.48413 1.00000
  O9 O 0.96788 0.54166 0.27331 1.00000
  O10 O 0.51240 0.93942 0.22594 1.00000
  O11 O 0.03212 0.45834 0.72669 1.00000
  O12 O 0.48760 0.06058 0.77406 1.00000
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