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Ba4UNb3O12

Alexandria ALEX

Alex-ID: agm011679360 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba4UNb3O12
Alex-ID
agm011679360
Elements
4
Sites
20
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
302.18
ų
Cell a
9.4456
Å
Cell b
9.4456
Å
Cell c
4.2300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4UNb3O12
Ba
4.00 · 20.0%
U
1.00 · 5.0%
Nb
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-3.2308
eV/atom
Corrected total energy
-173.3025
eV
Raw total energy
-164.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.2987
Total magnetisation
2.3772
μB

Additional Information

Prototype ID

AB3C4D12_58_spg65

Decomposition

BaNbO3 Ba4U2O9 Ba2U2O7 Nb

Computed at

2024-04-23 01:13:08.613191

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: agm011679360).

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 agm011679360
data_agm011679360
_cell_length_a     9.44561
_cell_length_b     9.44561
_cell_length_c     4.23000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.80284
_cell_volume       302.18388
_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 0.62784 0.88820 0.50000 1.00000
  Ba2 Ba 0.88820 0.62784 0.50000 1.00000
  Ba3 Ba 0.11180 0.37216 0.50000 1.00000
  Ba4 Ba 0.37216 0.11180 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.75305 0.24695 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.24695 0.75305 0.00000 1.00000
  O1 O 0.87632 0.12368 0.00000 1.00000
  O2 O 0.12368 0.87632 0.00000 1.00000
  O3 O 0.37101 0.62899 0.00000 1.00000
  O4 O 0.62899 0.37101 0.00000 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.75501 0.75501 0.00000 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.24499 0.24499 0.00000 1.00000
  O9 O 0.75214 0.24786 0.50000 1.00000
  O10 O 0.00000 0.00000 0.50000 1.00000
  O11 O 0.24786 0.75214 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
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