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UTaTlO6

Alexandria ALEX

Alex-ID: agm005069482 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
UTaTlO6
Alex-ID
agm005069482
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
323.74
ų
Cell a
7.5249
Å
Cell b
7.9412
Å
Cell c
7.6988
Å
α angle
121.05
°
β angle
119.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTaTlO6
U
2.00 · 11.1%
Ta
2.00 · 11.1%
Tl
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-3.0991
eV/atom
Corrected total energy
-166.2963
eV
Raw total energy
-157.8688
eV

Electronic Structure

Indirect band gap
1.6832
eV
Direct band gap
1.7669
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

TaTlO3 UO3

Computed at

2022-08-09 22:19:30.736311

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: agm005069482).

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 agm005069482
data_agm005069482
_cell_length_a     7.52495
_cell_length_b     7.94124
_cell_length_c     7.69879
_cell_angle_alpha  121.04732
_cell_angle_beta   119.25581
_cell_angle_gamma  90.00000
_cell_volume       323.73605
_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
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.94170 0.69170 0.88341 1.00000
  Tl2 Tl 0.05830 0.30830 0.11659 1.00000
  O1 O 0.43241 0.68241 0.86481 1.00000
  O2 O 0.80739 0.05739 0.61479 1.00000
  O3 O 0.82004 0.05197 0.24823 1.00000
  O4 O 0.42819 0.69626 0.24823 1.00000
  O5 O 0.42819 0.05197 0.24823 1.00000
  O6 O 0.82004 0.69626 0.24823 1.00000
  O7 O 0.56759 0.31759 0.13519 1.00000
  O8 O 0.19261 0.94261 0.38521 1.00000
  O9 O 0.17996 0.94803 0.75177 1.00000
  O10 O 0.57181 0.30374 0.75177 1.00000
  O11 O 0.57181 0.94803 0.75177 1.00000
  O12 O 0.17996 0.30374 0.75177 1.00000
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