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Ba4U2FeBiO12

Alexandria ALEX

Alex-ID: agm011241073 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba4U2FeBiO12
Alex-ID
agm011241073
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.99
ų
Cell a
6.1279
Å
Cell b
6.1817
Å
Cell c
10.6687
Å
α angle
90.00
°
β angle
105.51
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4U2FeBiO12
Ba
4.00 · 20.0%
U
2.00 · 10.0%
Fe
1.00 · 5.0%
Bi
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-3.1332
eV/atom
Corrected total energy
-164.7739
eV
Raw total energy
-153.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.1669
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Ba2UFeO6 Ba2UO5 Bi2O3 Bi

Computed at

2025-03-29 19:43:43

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: agm011241073).

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 agm011241073
data_agm011241073
_cell_length_a     6.12790
_cell_length_b     6.18167
_cell_length_c     10.66874
_cell_angle_alpha  89.99629
_cell_angle_beta   105.50974
_cell_angle_gamma  120.24289
_cell_volume       331.99284
_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 0.25444 0.37702 0.14479 1.00000
  Ba2 Ba 0.25611 0.87743 0.61456 1.00000
  Ba3 Ba 0.74389 0.12257 0.38544 1.00000
  Ba4 Ba 0.74556 0.62298 0.85521 1.00000
  U1 U 0.99162 0.74612 0.25737 1.00000
  U2 U 0.00838 0.25388 0.74263 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  O1 O 0.26179 0.12093 0.35929 1.00000
  O2 O 0.28357 0.63364 0.84225 1.00000
  O3 O 0.71643 0.36636 0.15775 1.00000
  O4 O 0.73821 0.87907 0.64071 1.00000
  O5 O 0.15300 0.82888 0.09568 1.00000
  O6 O 0.20383 0.35357 0.59480 1.00000
  O7 O 0.79617 0.64643 0.40520 1.00000
  O8 O 0.84700 0.17112 0.90432 1.00000
  O9 O 0.26405 0.64354 0.35892 1.00000
  O10 O 0.28627 0.15159 0.84155 1.00000
  O11 O 0.71373 0.84841 0.15845 1.00000
  O12 O 0.73595 0.35646 0.64108 1.00000
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