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SrURhSe4

Alexandria ALEX

Alex-ID: agm005053166 · Space group: P2_1/m (#11)

Basic Information

Formula
SrURhSe4
Alex-ID
agm005053166
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.85
ų
Cell a
6.7993
Å
Cell b
6.0419
Å
Cell c
8.6157
Å
α angle
90.00
°
β angle
105.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrURhSe4
Sr
2.00 · 14.3%
U
2.00 · 14.3%
Rh
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-1.0365
eV/atom
Corrected total energy
-83.0939
eV
Raw total energy
-83.0939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.8010
Total magnetisation
2.3028
μB

Additional Information

Prototype ID

ABCD4_631_spg11

Decomposition

U(RhSe3)2 U12Rh4Se31 SrSe URh3

Computed at

2022-07-16 13:07:46.049786

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: agm005053166).

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 agm005053166
data_agm005053166
_cell_length_a     6.79933
_cell_length_b     6.04190
_cell_length_c     8.61568
_cell_angle_alpha  90.00000
_cell_angle_beta   105.01576
_cell_angle_gamma  90.00000
_cell_volume       341.85464
_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 0.75118 0.75000 0.94588 1.00000
  Sr2 Sr 0.24882 0.25000 0.05412 1.00000
  U1 U 0.74610 0.75000 0.44607 1.00000
  U2 U 0.25390 0.25000 0.55393 1.00000
  Rh1 Rh 0.24251 0.75000 0.35546 1.00000
  Rh2 Rh 0.75749 0.25000 0.64454 1.00000
  Se1 Se 0.03010 0.51190 0.73192 1.00000
  Se2 Se 0.96990 0.01190 0.26808 1.00000
  Se3 Se 0.96990 0.48810 0.26808 1.00000
  Se4 Se 0.03010 0.98810 0.73192 1.00000
  Se5 Se 0.44187 0.75000 0.14799 1.00000
  Se6 Se 0.55813 0.25000 0.85201 1.00000
  Se7 Se 0.45159 0.75000 0.62194 1.00000
  Se8 Se 0.54841 0.25000 0.37806 1.00000
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