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Sm2U3O10

Alexandria ALEX

Alex-ID: agm008060587 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2U3O10
Alex-ID
agm008060587
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.52
ų
Cell a
6.6232
Å
Cell b
6.6232
Å
Cell c
8.5214
Å
α angle
50.30
°
β angle
129.70
°
γ angle
131.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2U3O10
Sm
2.00 · 13.3%
U
3.00 · 20.0%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-3.8660
eV/atom
Corrected total energy
-150.8837
eV
Raw total energy
-143.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
17.0294
Total magnetisation
4.0014
μB

Additional Information

Prototype ID

A2B3C10_22_spg12

Decomposition

Sm2U3O10

Computed at

2025-01-18 15:54:47

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: agm008060587).

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 agm008060587
data_agm008060587
_cell_length_a     6.62321
_cell_length_b     6.62321
_cell_length_c     8.52138
_cell_angle_alpha  50.30429
_cell_angle_beta   129.69571
_cell_angle_gamma  131.61564
_cell_volume       199.52122
_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 0.80161 0.19839 0.70075 1.00000
  Sm2 Sm 0.19839 0.80161 0.29925 1.00000
  U1 U 0.60023 0.39977 0.90068 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.39977 0.60023 0.09932 1.00000
  O1 O 0.73472 0.73472 0.00000 1.00000
  O2 O 0.16092 0.33877 0.60329 1.00000
  O3 O 0.55613 0.95897 0.19180 1.00000
  O4 O 0.26527 0.26527 0.00000 1.00000
  O5 O 0.95897 0.55613 0.80820 1.00000
  O6 O 0.66123 0.83908 0.60329 1.00000
  O7 O 0.04103 0.44387 0.19180 1.00000
  O8 O 0.33877 0.16092 0.39671 1.00000
  O9 O 0.44387 0.04103 0.80820 1.00000
  O10 O 0.83908 0.66123 0.39671 1.00000
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