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Sr5U5Cd2

Alexandria ALEX

Alex-ID: agm011807438 · Space group: C2/m (#12)

Basic Information

Formula
Sr5U5Cd2
Alex-ID
agm011807438
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.28
ų
Cell a
8.9027
Å
Cell b
8.9027
Å
Cell c
12.6620
Å
α angle
88.62
°
β angle
88.62
°
γ angle
24.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5U5Cd2
Sr
5.00 · 41.7%
U
5.00 · 41.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.5614
eV/atom
Formation energy
0.4471
eV/atom
Corrected total energy
-61.3707
eV
Raw total energy
-61.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
29.5107
Total magnetisation
7.5251
μB

Additional Information

Prototype ID

A2B5C5_163_spg12

Decomposition

Sr2Cd Sr U

Computed at

2024-06-27 21:31:36.709630

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: agm011807438).

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 agm011807438
data_agm011807438
_cell_length_a     8.90272
_cell_length_b     8.90272
_cell_length_c     12.66203
_cell_angle_alpha  88.62266
_cell_angle_beta   88.62266
_cell_angle_gamma  24.13866
_cell_volume       410.28313
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.66786 0.66786 0.08431 1.00000
  Sr3 Sr 0.62600 0.62600 0.77272 1.00000
  Sr4 Sr 0.37400 0.37400 0.22728 1.00000
  Sr5 Sr 0.33214 0.33214 0.91569 1.00000
  U1 U 0.18337 0.18337 0.49914 1.00000
  U2 U 0.69194 0.69194 0.36543 1.00000
  U3 U 0.30806 0.30806 0.63457 1.00000
  U4 U 0.81663 0.81663 0.50086 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.05296 0.05296 0.26263 1.00000
  Cd2 Cd 0.94704 0.94704 0.73737 1.00000
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