Navigation

HEAS Data Platform · Materials Science Database

SmU4O10

Alexandria ALEX

Alex-ID: agm022575447 · Space group: R-3m (#166)

Basic Information

Formula
SmU4O10
Alex-ID
agm022575447
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.81
ų
Cell a
15.7604
Å
Cell b
15.7604
Å
Cell c
15.7604
Å
α angle
14.01
°
β angle
14.01
°
γ angle
14.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmU4O10
Sm
1.00 · 6.7%
U
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-3.8161
eV/atom
Corrected total energy
-156.7004
eV
Raw total energy
-149.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.4663
Total magnetisation
7.0017
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Sm2U3O10 SmU7O16

Computed at

2024-11-06 00:04:59.310144

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: agm022575447).

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 agm022575447
data_agm022575447
_cell_length_a     15.76041
_cell_length_b     15.76041
_cell_length_c     15.76041
_cell_angle_alpha  14.01429
_cell_angle_beta   14.01429
_cell_angle_gamma  14.01429
_cell_volume       199.80728
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.39978 0.39978 0.39978 1.00000
  U2 U 0.79999 0.79999 0.79999 1.00000
  U3 U 0.20001 0.20001 0.20001 1.00000
  U4 U 0.60022 0.60022 0.60022 1.00000
  O1 O 0.94684 0.94684 0.94684 1.00000
  O2 O 0.14992 0.14992 0.14992 1.00000
  O3 O 0.54985 0.54985 0.54985 1.00000
  O4 O 0.35335 0.35335 0.35335 1.00000
  O5 O 0.75089 0.75089 0.75089 1.00000
  O6 O 0.64665 0.64665 0.64665 1.00000
  O7 O 0.85008 0.85008 0.85008 1.00000
  O8 O 0.24911 0.24911 0.24911 1.00000
  O9 O 0.05316 0.05316 0.05316 1.00000
  O10 O 0.45015 0.45015 0.45015 1.00000
Get direct link