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BaNdEuNbO6

Alexandria ALEX

Alex-ID: agm005241699 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaNdEuNbO6
Alex-ID
agm005241699
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.47
ų
Cell a
6.0176
Å
Cell b
6.0905
Å
Cell c
8.5538
Å
α angle
90.52
°
β angle
90.63
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNdEuNbO6
Ba
2.00 · 10.0%
Nd
2.00 · 10.0%
Eu
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-3.3631
eV/atom
Corrected total energy
-180.8385
eV
Raw total energy
-172.4110
eV

Electronic Structure

Indirect band gap
0.1299
eV
Direct band gap
0.1299
eV
DOS at Fermi level
36.8624
Total magnetisation
13.9957
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Eu3NbO6 Ba3EuNb2O9 BaNbO3 Nd2O3

Computed at

2023-05-08 12:55:47.907539

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: agm005241699).

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 agm005241699
data_agm005241699
_cell_length_a     6.01763
_cell_length_b     6.09048
_cell_length_c     8.55380
_cell_angle_alpha  90.51780
_cell_angle_beta   90.62566
_cell_angle_gamma  89.84029
_cell_volume       313.46605
_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 0.99460 0.97000 0.74975 1.00000
  Ba2 Ba 0.00540 0.03000 0.25025 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Eu1 Eu 0.51316 0.45943 0.74776 1.00000
  Eu2 Eu 0.48684 0.54057 0.25224 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.19870 0.76304 0.04201 1.00000
  O2 O 0.31711 0.27711 0.44662 1.00000
  O3 O 0.80130 0.23696 0.95799 1.00000
  O4 O 0.68289 0.72289 0.55338 1.00000
  O5 O 0.26573 0.30477 0.05634 1.00000
  O6 O 0.22896 0.80706 0.46948 1.00000
  O7 O 0.73427 0.69523 0.94366 1.00000
  O8 O 0.77104 0.19294 0.53052 1.00000
  O9 O 0.43191 0.04948 0.73029 1.00000
  O10 O 0.10019 0.50189 0.77067 1.00000
  O11 O 0.56809 0.95052 0.26971 1.00000
  O12 O 0.89981 0.49811 0.22933 1.00000
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