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Sr2UCu2Se5

Alexandria ALEX

Alex-ID: agm035360503 · Space group: C2/m (#12)

Basic Information

Formula
Sr2UCu2Se5
Alex-ID
agm035360503
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.67
ų
Cell a
7.1379
Å
Cell b
7.1379
Å
Cell c
9.7610
Å
α angle
65.32
°
β angle
65.32
°
γ angle
33.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UCu2Se5
Sr
2.00 · 20.0%
U
1.00 · 10.0%
Cu
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.2193
eV/atom
Corrected total energy
-52.6327
eV
Raw total energy
-52.6327
eV

Electronic Structure

Indirect band gap
0.0139
eV
Direct band gap
0.1111
eV
DOS at Fermi level
4.2841
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D5_15_spg12

Decomposition

Sr5(USe4)3 UCu7Se6 SrSe Cu

Computed at

2024-11-09 17:23:30.280864

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: agm035360503).

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 agm035360503
data_agm035360503
_cell_length_a     7.13787
_cell_length_b     7.13787
_cell_length_c     9.76104
_cell_angle_alpha  65.32165
_cell_angle_beta   65.32165
_cell_angle_gamma  33.76009
_cell_volume       248.67228
_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 0.83105 0.83105 0.70107 1.00000
  Sr2 Sr 0.16895 0.16895 0.29893 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.44284 0.44284 0.29197 1.00000
  Cu2 Cu 0.55716 0.55716 0.70803 1.00000
  Se1 Se 0.84179 0.84179 0.30647 1.00000
  Se2 Se 0.15821 0.15821 0.69353 1.00000
  Se3 Se 0.61948 0.61948 0.06731 1.00000
  Se4 Se 0.38052 0.38052 0.93269 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
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