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BaCaNdNbO6

Alexandria ALEX

Alex-ID: agm005281202 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaCaNdNbO6
Alex-ID
agm005281202
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.36
ų
Cell a
5.9766
Å
Cell b
5.9912
Å
Cell c
8.5840
Å
α angle
89.90
°
β angle
89.96
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaNdNbO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-3.3577
eV/atom
Corrected total energy
-164.1863
eV
Raw total energy
-155.7588
eV

Electronic Structure

Indirect band gap
3.1103
eV
Direct band gap
3.1362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Ca4Nb2O9 Ba3CaNb2O9 Nd2O3

Computed at

2023-05-08 11:06:00.952247

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: agm005281202).

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 agm005281202
data_agm005281202
_cell_length_a     5.97657
_cell_length_b     5.99117
_cell_length_c     8.58397
_cell_angle_alpha  89.89694
_cell_angle_beta   89.95786
_cell_angle_gamma  90.19932
_cell_volume       307.36076
_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 0.01196 0.01896 0.74990 1.00000
  Ba2 Ba 0.98804 0.98104 0.25010 1.00000
  Ca1 Ca 0.51329 0.52090 0.74940 1.00000
  Ca2 Ca 0.48671 0.47910 0.25060 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.82358 0.21597 0.00973 1.00000
  O2 O 0.67145 0.71458 0.43904 1.00000
  O3 O 0.17642 0.78403 0.99027 1.00000
  O4 O 0.32855 0.28542 0.56096 1.00000
  O5 O 0.71579 0.67301 0.06157 1.00000
  O6 O 0.78461 0.17641 0.49770 1.00000
  O7 O 0.28421 0.32699 0.93843 1.00000
  O8 O 0.21539 0.82359 0.50230 1.00000
  O9 O 0.54217 0.91921 0.73067 1.00000
  O10 O 0.91100 0.52790 0.76938 1.00000
  O11 O 0.45783 0.08079 0.26933 1.00000
  O12 O 0.08900 0.47210 0.23062 1.00000
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