Navigation

HEAS Data Platform · Materials Science Database

Ba3CaU2Ti2O12

Alexandria ALEX

Alex-ID: agm010760095 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba3CaU2Ti2O12
Alex-ID
agm010760095
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
300.29
ų
Cell a
10.4564
Å
Cell b
10.4564
Å
Cell c
10.4564
Å
α angle
32.91
°
β angle
32.91
°
γ angle
32.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaU2Ti2O12
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
U
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-3.4721
eV/atom
Corrected total energy
-175.0760
eV
Raw total energy
-166.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9345
Total magnetisation
4.0266
μB

Additional Information

Prototype ID

AB2C2D3E12_33_spg160

Decomposition

Ba3UTi2O9 UO2 CaO

Computed at

2024-04-07 23:54:27

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: agm010760095).

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 agm010760095
data_agm010760095
_cell_length_a     10.45635
_cell_length_b     10.45635
_cell_length_c     10.45635
_cell_angle_alpha  32.91028
_cell_angle_beta   32.91028
_cell_angle_gamma  32.91028
_cell_volume       300.29269
_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 0.87545 0.87545 0.87545 1.00000
  Ba2 Ba 0.13343 0.13343 0.13343 1.00000
  Ba3 Ba 0.37199 0.37199 0.37199 1.00000
  Ca1 Ca 0.60270 0.60270 0.60270 1.00000
  U1 U 0.75374 0.75374 0.75374 1.00000
  U2 U 0.99632 0.99632 0.99632 1.00000
  Ti1 Ti 0.24768 0.24768 0.24768 1.00000
  Ti2 Ti 0.50293 0.50293 0.50293 1.00000
  O1 O 0.61006 0.12834 0.12834 1.00000
  O2 O 0.87140 0.38062 0.38062 1.00000
  O3 O 0.13989 0.62442 0.62442 1.00000
  O4 O 0.37145 0.87927 0.87927 1.00000
  O5 O 0.38062 0.87140 0.38062 1.00000
  O6 O 0.62442 0.13989 0.62442 1.00000
  O7 O 0.87927 0.37145 0.87927 1.00000
  O8 O 0.12834 0.61006 0.12834 1.00000
  O9 O 0.38062 0.38062 0.87140 1.00000
  O10 O 0.62442 0.62442 0.13989 1.00000
  O11 O 0.87927 0.87927 0.37145 1.00000
  O12 O 0.12834 0.12834 0.61006 1.00000
Get direct link