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Na2UTiO6

Alexandria ALEX

Alex-ID: agm017568243 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2UTiO6
Alex-ID
agm017568243
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
252.44
ų
Cell a
5.6700
Å
Cell b
5.5905
Å
Cell c
9.7179
Å
α angle
55.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2UTiO6
Na
4.00 · 20.0%
U
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-3.1534
eV/atom
Corrected total energy
-166.2088
eV
Raw total energy
-157.7813
eV

Electronic Structure

Indirect band gap
1.9457
eV
Direct band gap
1.9791
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Na2Ti6O13 Na2U2O7 Na2UO4

Computed at

2024-10-01 13:58:40.270502

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: agm017568243).

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 agm017568243
data_agm017568243
_cell_length_a     5.67003
_cell_length_b     5.59052
_cell_length_c     9.71794
_cell_angle_alpha  55.03595
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.44494
_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
  Na1 Na 0.02655 0.25586 0.25013 1.00000
  Na2 Na 0.47345 0.25586 0.75013 1.00000
  Na3 Na 0.97345 0.74414 0.74987 1.00000
  Na4 Na 0.52655 0.74414 0.24987 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  O1 O 0.29359 0.74364 0.03791 1.00000
  O2 O 0.20641 0.74364 0.53791 1.00000
  O3 O 0.70641 0.25636 0.96209 1.00000
  O4 O 0.79359 0.25636 0.46209 1.00000
  O5 O 0.28083 0.33423 0.46117 1.00000
  O6 O 0.21917 0.33423 0.96117 1.00000
  O7 O 0.71917 0.66577 0.53883 1.00000
  O8 O 0.78083 0.66577 0.03883 1.00000
  O9 O 0.48265 0.18246 0.24325 1.00000
  O10 O 0.01735 0.18246 0.74325 1.00000
  O11 O 0.51735 0.81754 0.75675 1.00000
  O12 O 0.98265 0.81754 0.25675 1.00000
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