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BaMgUNbO6

Alexandria ALEX

Alex-ID: agm002174871 · Space group: P1 (#1)

Basic Information

Formula
BaMgUNbO6
Alex-ID
agm002174871
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.53
ų
Cell a
5.7321
Å
Cell b
5.8671
Å
Cell c
6.1309
Å
α angle
93.22
°
β angle
119.48
°
γ angle
119.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgUNbO6
Mg
1.00 · 10.0%
Nb
1.00 · 10.0%
U
1.00 · 10.0%
Ba
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
-3.1212
eV/atom
Corrected total energy
-85.8361
eV
Raw total energy
-81.6223
eV

Electronic Structure

Indirect band gap
0.0119
eV
Direct band gap
0.0490
eV
DOS at Fermi level
0.1985
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCDE6_2_spg8

Decomposition

BaNbO3 UO2 MgO

Computed at

2018-06-09 07:46:33

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: agm002174871).

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 agm002174871
data_agm002174871
_cell_length_a     5.73207
_cell_length_b     5.86711
_cell_length_c     6.13093
_cell_angle_alpha  93.22289
_cell_angle_beta   119.48374
_cell_angle_gamma  119.08917
_cell_volume       144.52785
_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
  Mg1 Mg 0.01941 0.98881 0.03377 1.00000
  Nb1 Nb 0.98188 0.49092 0.48826 1.00000
  U1 U 0.49930 0.71106 0.37289 1.00000
  Ba1 Ba 0.50488 0.24408 0.77606 1.00000
  O1 O 0.97650 0.75331 0.72078 1.00000
  O2 O 0.88386 0.18648 0.62929 1.00000
  O3 O 0.50114 0.33883 0.20505 1.00000
  O4 O 0.50124 0.72822 0.74953 1.00000
  O5 O 0.10561 0.77869 0.28305 1.00000
  O6 O 0.02619 0.27962 0.24131 1.00000
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