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HEAS Data Platform · Materials Science Database

Ba3U2(FeO4)3

Alexandria ALEX

Alex-ID: agm020154466 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ba3U2(FeO4)3
Alex-ID
agm020154466
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,312.84
ų
Cell a
11.9475
Å
Cell b
11.9475
Å
Cell c
11.9475
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3U2(FeO4)3
Ba
12.00 · 15.0%
U
8.00 · 10.0%
Fe
12.00 · 15.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-3.0117
eV/atom
Corrected total energy
-693.8566
eV
Raw total energy
-627.3507
eV

Electronic Structure

Indirect band gap
1.2058
eV
Direct band gap
1.2095
eV
DOS at Fermi level
-0.0736
Total magnetisation
48.0000
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

Ba2UFeO6 BaUO4 FeO

Computed at

2024-09-20 18:16:16.087449

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: agm020154466).

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 agm020154466
data_agm020154466
_cell_length_a     11.94751
_cell_length_b     11.94751
_cell_length_c     11.94751
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1312.83612
_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 0.75000 0.12500 0.37500 1.00000
  Ba2 Ba 0.25000 0.87500 0.62500 1.00000
  Ba3 Ba 0.25000 0.37500 0.12500 1.00000
  Ba4 Ba 0.12500 0.37500 0.75000 1.00000
  Ba5 Ba 0.37500 0.12500 0.25000 1.00000
  Ba6 Ba 0.75000 0.62500 0.87500 1.00000
  Ba7 Ba 0.87500 0.62500 0.25000 1.00000
  Ba8 Ba 0.62500 0.87500 0.75000 1.00000
  Ba9 Ba 0.12500 0.25000 0.37500 1.00000
  Ba10 Ba 0.87500 0.75000 0.62500 1.00000
  Ba11 Ba 0.37500 0.75000 0.12500 1.00000
  Ba12 Ba 0.62500 0.25000 0.87500 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.00000 0.00000 1.00000
  U5 U 0.50000 0.00000 0.00000 1.00000
  U6 U 0.00000 0.50000 0.50000 1.00000
  U7 U 0.50000 0.50000 0.00000 1.00000
  U8 U 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.75000 0.37500 0.62500 1.00000
  Fe2 Fe 0.25000 0.62500 0.37500 1.00000
  Fe3 Fe 0.25000 0.12500 0.87500 1.00000
  Fe4 Fe 0.37500 0.62500 0.75000 1.00000
  Fe5 Fe 0.62500 0.37500 0.25000 1.00000
  Fe6 Fe 0.75000 0.87500 0.12500 1.00000
  Fe7 Fe 0.12500 0.87500 0.25000 1.00000
  Fe8 Fe 0.87500 0.12500 0.75000 1.00000
  Fe9 Fe 0.87500 0.25000 0.12500 1.00000
  Fe10 Fe 0.12500 0.75000 0.87500 1.00000
  Fe11 Fe 0.62500 0.75000 0.37500 1.00000
  Fe12 Fe 0.37500 0.25000 0.62500 1.00000
  O1 O 0.92116 0.31222 0.32506 1.00000
  O2 O 0.07884 0.68778 0.67494 1.00000
  O3 O 0.01284 0.18778 0.10894 1.00000
  O4 O 0.48716 0.59610 0.17494 1.00000
  O5 O 0.90390 0.39106 0.57884 1.00000
  O6 O 0.39106 0.31222 0.48716 1.00000
  O7 O 0.98716 0.81222 0.89106 1.00000
  O8 O 0.51284 0.40390 0.82506 1.00000
  O9 O 0.09610 0.60894 0.42116 1.00000
  O10 O 0.60894 0.68778 0.51284 1.00000
  O11 O 0.57884 0.90390 0.39106 1.00000
  O12 O 0.59610 0.17494 0.48716 1.00000
  O13 O 0.17494 0.18778 0.57884 1.00000
  O14 O 0.42116 0.09610 0.60894 1.00000
  O15 O 0.40390 0.82506 0.51284 1.00000
  O16 O 0.82506 0.81222 0.42116 1.00000
  O17 O 0.18778 0.10894 0.01284 1.00000
  O18 O 0.10894 0.59610 0.92116 1.00000
  O19 O 0.81222 0.89106 0.98716 1.00000
  O20 O 0.89106 0.40390 0.07884 1.00000
  O21 O 0.31222 0.32506 0.92116 1.00000
  O22 O 0.32506 0.90390 0.01284 1.00000
  O23 O 0.68778 0.67494 0.07884 1.00000
  O24 O 0.67494 0.09610 0.98716 1.00000
  O25 O 0.17494 0.48716 0.59610 1.00000
  O26 O 0.48716 0.39106 0.31222 1.00000
  O27 O 0.82506 0.51284 0.40390 1.00000
  O28 O 0.51284 0.60894 0.68778 1.00000
  O29 O 0.32506 0.92116 0.31222 1.00000
  O30 O 0.92116 0.10894 0.59610 1.00000
  O31 O 0.67494 0.07884 0.68778 1.00000
  O32 O 0.07884 0.89106 0.40390 1.00000
  O33 O 0.10894 0.01284 0.18778 1.00000
  O34 O 0.01284 0.32506 0.90390 1.00000
  O35 O 0.89106 0.98716 0.81222 1.00000
  O36 O 0.98716 0.67494 0.09610 1.00000
  O37 O 0.39106 0.57884 0.90390 1.00000
  O38 O 0.57884 0.17494 0.18778 1.00000
  O39 O 0.60894 0.42116 0.09610 1.00000
  O40 O 0.42116 0.82506 0.81222 1.00000
  O41 O 0.59610 0.92116 0.10894 1.00000
  O42 O 0.40390 0.07884 0.89106 1.00000
  O43 O 0.90390 0.01284 0.32506 1.00000
  O44 O 0.09610 0.98716 0.67494 1.00000
  O45 O 0.18778 0.57884 0.17494 1.00000
  O46 O 0.81222 0.42116 0.82506 1.00000
  O47 O 0.31222 0.48716 0.39106 1.00000
  O48 O 0.68778 0.51284 0.60894 1.00000
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