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ScU4O10

Alexandria ALEX

Alex-ID: agm005994564 · Space group: I4/m (#87)

Basic Information

Formula
ScU4O10
Alex-ID
agm005994564
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
190.74
ų
Cell a
6.5455
Å
Cell b
6.5455
Å
Cell c
6.5455
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU4O10
Sc
1.00 · 6.7%
U
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-3.7763
eV/atom
Corrected total energy
-157.7111
eV
Raw total energy
-150.6882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0691
Total magnetisation
7.0024
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

U2O5 Sc2O3 UO2

Computed at

2023-08-10 09:35:52.789331

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: agm005994564).

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 agm005994564
data_agm005994564
_cell_length_a     6.54554
_cell_length_b     6.54554
_cell_length_c     6.54554
_cell_angle_alpha  99.58238
_cell_angle_beta   99.58238
_cell_angle_gamma  131.84124
_cell_volume       190.74480
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  U1 U 0.39834 0.79711 0.19545 1.00000
  U2 U 0.79711 0.60166 0.39876 1.00000
  U3 U 0.20289 0.39834 0.60124 1.00000
  U4 U 0.60166 0.20289 0.80455 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.14806 0.04918 0.70275 1.00000
  O3 O 0.55468 0.85194 0.90111 1.00000
  O4 O 0.95082 0.65357 0.09889 1.00000
  O5 O 0.34643 0.44532 0.29725 1.00000
  O6 O 0.85194 0.95082 0.29725 1.00000
  O7 O 0.25000 0.75000 0.50000 1.00000
  O8 O 0.65357 0.55468 0.70275 1.00000
  O9 O 0.04918 0.34643 0.90111 1.00000
  O10 O 0.44532 0.14806 0.09889 1.00000
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