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Sr2Sm2U3

Alexandria ALEX

Alex-ID: agm009730069 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Sm2U3
Alex-ID
agm009730069
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.44
ų
Cell a
3.4478
Å
Cell b
3.4478
Å
Cell c
20.4952
Å
α angle
95.09
°
β angle
95.09
°
γ angle
66.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm2U3
Sr
2.00 · 28.6%
Sm
2.00 · 28.6%
U
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4512
eV/atom
Formation energy
0.4512
eV/atom
Corrected total energy
-43.5324
eV
Raw total energy
-43.5323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.7906
Total magnetisation
-2.1595
μB

Additional Information

Prototype ID

A2B2C3_815_spg166

Decomposition

Sr Sm U

Computed at

2024-07-13 23:28:17.218520

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: agm009730069).

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 agm009730069
data_agm009730069
_cell_length_a     3.44777
_cell_length_b     3.44777
_cell_length_c     20.49516
_cell_angle_alpha  95.09010
_cell_angle_beta   95.09010
_cell_angle_gamma  66.06970
_cell_volume       221.43537
_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
  Sr1 Sr 0.88075 0.88075 0.70360 1.00000
  Sr2 Sr 0.11925 0.11925 0.29640 1.00000
  Sm1 Sm 0.31595 0.31595 0.86945 1.00000
  Sm2 Sm 0.68405 0.68405 0.13055 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.73435 0.73435 0.45884 1.00000
  U3 U 0.26565 0.26565 0.54116 1.00000
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