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HEAS Data Platform · Materials Science Database

UTeO5F

Alexandria ALEX

Alex-ID: agm005064136 · Space group: C2/c (#15)

Basic Information

Formula
UTeO5F
Alex-ID
agm005064136
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
261.74
ų
Cell a
5.8389
Å
Cell b
5.8389
Å
Cell c
8.2177
Å
α angle
104.45
°
β angle
104.45
°
γ angle
91.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTeO5F
U
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-2.4866
eV/atom
Corrected total energy
-121.0687
eV
Raw total energy
-114.0458
eV

Electronic Structure

Indirect band gap
0.0064
eV
Direct band gap
0.0666
eV
DOS at Fermi level
8.9665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_197_spg15

Decomposition

TeOF2 TeO3 UO3

Computed at

2022-07-13 00:39:27.722586

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: agm005064136).

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 agm005064136
data_agm005064136
_cell_length_a     5.83886
_cell_length_b     5.83886
_cell_length_c     8.21771
_cell_angle_alpha  104.45024
_cell_angle_beta   104.45024
_cell_angle_gamma  91.05790
_cell_volume       261.73938
_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 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.61334 0.38666 0.25000 1.00000
  Te2 Te 0.38666 0.61334 0.75000 1.00000
  O1 O 0.04317 0.95683 0.25000 1.00000
  O2 O 0.95683 0.04317 0.75000 1.00000
  O3 O 0.82541 0.30974 0.10180 1.00000
  O4 O 0.17459 0.69026 0.89820 1.00000
  O5 O 0.69026 0.17459 0.39820 1.00000
  O6 O 0.30974 0.82541 0.60180 1.00000
  O7 O 0.83219 0.66707 0.41992 1.00000
  O8 O 0.16781 0.33293 0.58008 1.00000
  O9 O 0.33293 0.16781 0.08008 1.00000
  O10 O 0.66707 0.83219 0.91992 1.00000
  F1 F 0.37442 0.62558 0.25000 1.00000
  F2 F 0.62558 0.37442 0.75000 1.00000
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