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Tm4UO10

Alexandria ALEX

Alex-ID: agm005995084 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Tm4UO10
Alex-ID
agm005995084
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
187.04
ų
Cell a
5.1870
Å
Cell b
6.5411
Å
Cell c
6.5411
Å
α angle
80.96
°
β angle
66.64
°
γ angle
66.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4UO10
Tm
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-3.6842
eV/atom
Corrected total energy
-134.0187
eV
Raw total energy
-126.9958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2746
Total magnetisation
1.1088
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tm2UO6 TmO2

Computed at

2023-08-08 11:26:28.927458

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: agm005995084).

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 agm005995084
data_agm005995084
_cell_length_a     5.18700
_cell_length_b     6.54105
_cell_length_c     6.54106
_cell_angle_alpha  80.95508
_cell_angle_beta   66.64073
_cell_angle_gamma  66.64072
_cell_volume       187.03883
_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 0.40108 0.79866 0.39919 1.00000
  Tm2 Tm 0.80026 0.60081 0.79866 1.00000
  Tm3 Tm 0.19974 0.39919 0.20134 1.00000
  Tm4 Tm 0.59892 0.20134 0.60081 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.65980 0.28907 0.90626 1.00000
  O3 O 0.05114 0.09374 0.28907 1.00000
  O4 O 0.43394 0.90626 0.71093 1.00000
  O5 O 0.85513 0.71093 0.09374 1.00000
  O6 O 0.34020 0.71093 0.09374 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14487 0.28907 0.90626 1.00000
  O9 O 0.56606 0.09374 0.28907 1.00000
  O10 O 0.94886 0.90626 0.71093 1.00000
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