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Ba4YHfNb3O15

Alexandria ALEX

Alex-ID: agm010562050 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba4YHfNb3O15
Alex-ID
agm010562050
Elements
5
Sites
24
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
355.06
ų
Cell a
5.8470
Å
Cell b
5.8470
Å
Cell c
11.9922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4YHfNb3O15
Ba
4.00 · 16.7%
Y
1.00 · 4.2%
Hf
1.00 · 4.2%
Nb
3.00 · 12.5%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-3.3927
eV/atom
Corrected total energy
-210.1149
eV
Raw total energy
-199.5806
eV

Electronic Structure

Indirect band gap
2.8314
eV
Direct band gap
2.8335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E15_1_spg156

Decomposition

Ba2YNbO6 YNbO4 BaHfO3 Ba5Nb4O15

Computed at

2024-12-08 09:28:22.918166

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: agm010562050).

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 agm010562050
data_agm010562050
_cell_length_a     5.84703
_cell_length_b     5.84703
_cell_length_c     11.99222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       355.05897
_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 0.66667 0.33333 0.43166 1.00000
  Ba2 Ba 0.00000 0.00000 0.58346 1.00000
  Ba3 Ba 0.33333 0.66667 0.99823 1.00000
  Ba4 Ba 0.66667 0.33333 0.79064 1.00000
  Y1 Y 0.00000 0.00000 0.25372 1.00000
  Hf1 Hf 0.66667 0.33333 0.09986 1.00000
  Nb1 Nb 0.33333 0.66667 0.68335 1.00000
  Nb2 Nb 0.33333 0.66667 0.30250 1.00000
  Nb3 Nb 0.00000 0.00000 0.89830 1.00000
  O1 O 0.00513 0.50256 0.60935 1.00000
  O2 O 0.49744 0.50256 0.60935 1.00000
  O3 O 0.49744 0.99487 0.60935 1.00000
  O4 O 0.67604 0.83802 0.37819 1.00000
  O5 O 0.16198 0.83802 0.37819 1.00000
  O6 O 0.16198 0.32396 0.37819 1.00000
  O7 O 0.00629 0.50314 0.19624 1.00000
  O8 O 0.49686 0.50314 0.19624 1.00000
  O9 O 0.49686 0.99371 0.19624 1.00000
  O10 O 0.67139 0.83569 0.80439 1.00000
  O11 O 0.16431 0.83569 0.80439 1.00000
  O12 O 0.16431 0.32861 0.80439 1.00000
  O13 O 0.83549 0.16451 0.99781 1.00000
  O14 O 0.83549 0.67098 0.99781 1.00000
  O15 O 0.32902 0.16451 0.99781 1.00000
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