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Sr2UBiS6

Alexandria ALEX

Alex-ID: agm016744339 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2UBiS6
Alex-ID
agm016744339
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
534.54
ų
Cell a
7.4969
Å
Cell b
7.0073
Å
Cell c
12.3051
Å
α angle
55.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UBiS6
Sr
4.00 · 20.0%
U
2.00 · 10.0%
Bi
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.8080
eV/atom
Corrected total energy
-122.7860
eV
Raw total energy
-114.8245
eV

Electronic Structure

Indirect band gap
0.3276
eV
Direct band gap
0.3309
eV
DOS at Fermi level
4.0208
Total magnetisation
2.0005
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

SrS20 Sr5(US4)3 Bi2S3 Sr(BiS2)2

Computed at

2024-09-25 05:34:13.168396

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: agm016744339).

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 agm016744339
data_agm016744339
_cell_length_a     7.49689
_cell_length_b     7.00729
_cell_length_c     12.30507
_cell_angle_alpha  55.78417
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.54179
_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 0.41661 0.78208 0.74777 1.00000
  Sr2 Sr 0.08339 0.78208 0.24777 1.00000
  Sr3 Sr 0.58339 0.21792 0.25223 1.00000
  Sr4 Sr 0.91661 0.21792 0.75223 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  S1 S 0.18544 0.86155 0.94036 1.00000
  S2 S 0.31456 0.86155 0.44036 1.00000
  S3 S 0.81456 0.13845 0.05964 1.00000
  S4 S 0.68544 0.13845 0.55964 1.00000
  S5 S 0.20369 0.25549 0.56663 1.00000
  S6 S 0.29631 0.25549 0.06663 1.00000
  S7 S 0.79631 0.74451 0.43337 1.00000
  S8 S 0.70369 0.74451 0.93337 1.00000
  S9 S 0.04144 0.61707 0.75886 1.00000
  S10 S 0.45856 0.61707 0.25886 1.00000
  S11 S 0.95856 0.38293 0.24114 1.00000
  S12 S 0.54144 0.38293 0.74114 1.00000
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