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TmU2O6

Alexandria ALEX

Alex-ID: agm017153136 · Space group: Immm (#71)

Basic Information

Formula
TmU2O6
Alex-ID
agm017153136
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.06
ų
Cell a
6.5407
Å
Cell b
6.5407
Å
Cell c
6.5407
Å
α angle
146.21
°
β angle
131.73
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmU2O6
Tm
1.00 · 11.1%
U
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-3.8966
eV/atom
Corrected total energy
-91.8661
eV
Raw total energy
-87.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.1063
Total magnetisation
3.0009
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

Tm2U3O10 TmU3O8

Computed at

2024-12-11 17:54:08

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: agm017153136).

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 agm017153136
data_agm017153136
_cell_length_a     6.54074
_cell_length_b     6.54074
_cell_length_c     6.54074
_cell_angle_alpha  146.21244
_cell_angle_beta   131.72662
_cell_angle_gamma  60.21925
_cell_volume       115.05767
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.33565 0.33565 0.00000 1.00000
  U2 U 0.66435 0.66435 0.00000 1.00000
  O1 O 0.08328 0.83128 0.25200 1.00000
  O2 O 0.42072 0.16872 0.25200 1.00000
  O3 O 0.91672 0.16872 0.74800 1.00000
  O4 O 0.25458 0.50000 0.75458 1.00000
  O5 O 0.57928 0.83128 0.74800 1.00000
  O6 O 0.74542 0.50000 0.24542 1.00000
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