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HEAS Data Platform · Materials Science Database

Ba5YNb4O15

Alexandria ALEX

Alex-ID: agm021197973 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba5YNb4O15
Alex-ID
agm021197973
Elements
4
Sites
25
Space group
R-3m (#166)
Crystal system
trigonal
Volume
371.73
ų
Cell a
12.6295
Å
Cell b
12.6295
Å
Cell c
12.6295
Å
α angle
27.21
°
β angle
27.21
°
γ angle
27.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5YNb4O15
Ba
5.00 · 20.0%
Y
1.00 · 4.0%
Nb
4.00 · 16.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-3.2840
eV/atom
Corrected total energy
-212.8294
eV
Raw total energy
-202.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
8.1194
Total magnetisation
0.6326
μB

Additional Information

Prototype ID

AB4C5D15_27_spg8

Decomposition

Ba2YNbO6 BaNbO3

Computed at

2025-01-18 18:47:20

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: agm021197973).

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 agm021197973
data_agm021197973
_cell_length_a     12.62947
_cell_length_b     12.62947
_cell_length_c     12.62947
_cell_angle_alpha  27.21489
_cell_angle_beta   27.21489
_cell_angle_gamma  27.21489
_cell_volume       371.72794
_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 0.89949 0.89949 0.89949 1.00000
  Ba2 Ba 0.10051 0.10051 0.10051 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.29884 0.29884 0.29884 1.00000
  Ba5 Ba 0.70116 0.70116 0.70116 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.40191 0.40191 0.40191 1.00000
  Nb2 Nb 0.80096 0.80096 0.80096 1.00000
  Nb3 Nb 0.19904 0.19904 0.19904 1.00000
  Nb4 Nb 0.59809 0.59809 0.59809 1.00000
  O1 O 0.39753 0.39753 0.89935 1.00000
  O2 O 0.60247 0.60247 0.10065 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.78902 0.78902 0.31138 1.00000
  O5 O 0.21098 0.21098 0.68862 1.00000
  O6 O 0.39753 0.89935 0.39753 1.00000
  O7 O 0.60247 0.10065 0.60247 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.78902 0.31138 0.78902 1.00000
  O10 O 0.21098 0.68862 0.21098 1.00000
  O11 O 0.89935 0.39753 0.39753 1.00000
  O12 O 0.10065 0.60247 0.60247 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.31138 0.78902 0.78902 1.00000
  O15 O 0.68862 0.21098 0.21098 1.00000
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