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Ba4TbU3Ti2(CuO5)4

Alexandria ALEX

Alex-ID: agm010502020 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba4TbU3Ti2(CuO5)4
Alex-ID
agm010502020
Elements
6
Sites
34
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
446.89
ų
Cell a
14.8114
Å
Cell b
14.8114
Å
Cell c
5.5423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TbU3Ti2(CuO5)4
Ba
4.00 · 11.8%
Tb
1.00 · 2.9%
U
3.00 · 8.8%
Ti
2.00 · 5.9%
Cu
4.00 · 11.8%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-2.9426
eV/atom
Corrected total energy
-277.8316
eV
Raw total energy
-263.7858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
17.7158
Total magnetisation
2.3329
μB

Additional Information

Prototype ID

AB2C3D4E4F20_0_spg38

Decomposition

BaTiO3 BaTi2O5 Tb2TiO5 BaUO4 Cu CuO

Computed at

2024-06-24 11:34:23.072683

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: agm010502020).

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 agm010502020
data_agm010502020
_cell_length_a     14.81139
_cell_length_b     14.81139
_cell_length_c     5.54227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.43519
_cell_volume       446.88916
_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 0.07138 0.92862 0.00000 1.00000
  Ba2 Ba 0.57185 0.42815 0.50000 1.00000
  Ba3 Ba 0.43060 0.56940 0.50000 1.00000
  Ba4 Ba 0.93057 0.06943 0.00000 1.00000
  Tb1 Tb 0.70433 0.29567 0.50000 1.00000
  U1 U 0.20120 0.79880 0.00000 1.00000
  U2 U 0.79517 0.20483 0.00000 1.00000
  U3 U 0.29518 0.70482 0.50000 1.00000
  Ti1 Ti 0.50130 0.49870 0.00000 1.00000
  Ti2 Ti 0.00118 0.99882 0.50000 1.00000
  Cu1 Cu 0.14422 0.85578 0.50000 1.00000
  Cu2 Cu 0.64429 0.35571 0.00000 1.00000
  Cu3 Cu 0.36034 0.63966 0.00000 1.00000
  Cu4 Cu 0.85985 0.14015 0.50000 1.00000
  O1 O 0.49555 0.99474 0.24514 1.00000
  O2 O 0.00526 0.50445 0.75486 1.00000
  O3 O 0.00526 0.50445 0.24514 1.00000
  O4 O 0.49555 0.99474 0.75486 1.00000
  O5 O 0.39954 0.08255 0.24103 1.00000
  O6 O 0.91745 0.60046 0.75897 1.00000
  O7 O 0.91745 0.60046 0.24103 1.00000
  O8 O 0.39954 0.08255 0.75897 1.00000
  O9 O 0.08826 0.41149 0.25012 1.00000
  O10 O 0.58851 0.91174 0.74988 1.00000
  O11 O 0.58851 0.91174 0.25012 1.00000
  O12 O 0.08826 0.41149 0.74988 1.00000
  O13 O 0.06903 0.93097 0.50000 1.00000
  O14 O 0.56902 0.43098 0.00000 1.00000
  O15 O 0.43046 0.56954 0.00000 1.00000
  O16 O 0.93051 0.06949 0.50000 1.00000
  O17 O 0.25048 0.24995 0.25014 1.00000
  O18 O 0.75005 0.74952 0.74986 1.00000
  O19 O 0.25048 0.24995 0.74986 1.00000
  O20 O 0.75005 0.74952 0.25014 1.00000
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