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Sr2UInSe5

Alexandria ALEX

Alex-ID: agm005157343 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sr2UInSe5
Alex-ID
agm005157343
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
513.39
ų
Cell a
4.2694
Å
Cell b
9.3694
Å
Cell c
13.1808
Å
α angle
90.01
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UInSe5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
In
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-1.3350
eV/atom
Corrected total energy
-93.8101
eV
Raw total energy
-93.8101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
10.6409
Total magnetisation
5.6775
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

SrU2Se5 SrSe InSe

Computed at

2023-01-26 00:44:22.036820

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: agm005157343).

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 agm005157343
data_agm005157343
_cell_length_a     4.26936
_cell_length_b     9.36940
_cell_length_c     13.18084
_cell_angle_alpha  90.00625
_cell_angle_beta   89.99979
_cell_angle_gamma  103.16723
_cell_volume       513.38903
_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 0.86425 0.72857 0.80921 1.00000
  Sr2 Sr 0.11319 0.22651 0.68723 1.00000
  Sr3 Sr 0.13576 0.27148 0.30897 1.00000
  Sr4 Sr 0.88669 0.77328 0.18717 1.00000
  U1 U 0.78944 0.57935 0.51320 1.00000
  U2 U 0.21052 0.42060 0.01314 1.00000
  In1 In 0.52934 0.05809 0.95389 1.00000
  In2 In 0.47125 0.94301 0.45403 1.00000
  Se1 Se 0.36726 0.73433 0.00104 1.00000
  Se2 Se 0.68613 0.37193 0.86550 1.00000
  Se3 Se 0.49278 0.98565 0.76552 1.00000
  Se4 Se 0.28598 0.57227 0.66186 1.00000
  Se5 Se 0.94687 0.89414 0.56663 1.00000
  Se6 Se 0.63265 0.26552 0.50103 1.00000
  Se7 Se 0.31372 0.62779 0.36564 1.00000
  Se8 Se 0.50712 0.01418 0.26540 1.00000
  Se9 Se 0.71396 0.42763 0.16175 1.00000
  Se10 Se 0.05308 0.10568 0.06672 1.00000
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