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SrUI6

Alexandria ALEX

Alex-ID: agm003768697 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
SrUI6
Alex-ID
agm003768697
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
384.83
ų
Cell a
7.8641
Å
Cell b
7.8640
Å
Cell c
8.5060
Å
α angle
62.41
°
β angle
62.45
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUI6
Sr
1.00 · 12.5%
U
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.1101
eV/atom
Corrected total energy
-31.1593
eV
Raw total energy
-31.1592
eV

Electronic Structure

Indirect band gap
0.1262
eV
Direct band gap
0.1350
eV
DOS at Fermi level
5.6760
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

SrUI6

Computed at

2022-04-20 07:12:33.432288

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: agm003768697).

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 agm003768697
data_agm003768697
_cell_length_a     7.86409
_cell_length_b     7.86396
_cell_length_c     8.50599
_cell_angle_alpha  62.40983
_cell_angle_beta   62.44575
_cell_angle_gamma  59.93362
_cell_volume       384.82656
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  I1 I 0.07035 0.39991 0.75902 1.00000
  I2 I 0.77024 0.07029 0.75961 1.00000
  I3 I 0.59974 0.22972 0.24110 1.00000
  I4 I 0.22976 0.92971 0.24039 1.00000
  I5 I 0.92965 0.60009 0.24098 1.00000
  I6 I 0.40026 0.77028 0.75890 1.00000
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