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HEAS Data Platform · Materials Science Database

SrUI6

Alexandria ALEX

Alex-ID: agm071407124 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
SrUI6
Alex-ID
agm071407124
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,257.15
ų
Cell a
13.1176
Å
Cell b
13.1176
Å
Cell c
13.1176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUI6
Sr
4.00 · 12.5%
U
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.1457
eV/atom
Corrected total energy
-125.7769
eV
Raw total energy
-125.7769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.3041
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SrUI6

Computed at

2024-09-10 13:48:04.265761

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: agm071407124).

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 agm071407124
data_agm071407124
_cell_length_a     13.11757
_cell_length_b     13.11757
_cell_length_c     13.11757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2257.15122
_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 0.12500 0.12500 0.12500 1.00000
  Sr2 Sr 0.37500 0.87500 0.62500 1.00000
  Sr3 Sr 0.87500 0.62500 0.37500 1.00000
  Sr4 Sr 0.62500 0.37500 0.87500 1.00000
  U1 U 0.62500 0.62500 0.62500 1.00000
  U2 U 0.87500 0.37500 0.12500 1.00000
  U3 U 0.37500 0.12500 0.87500 1.00000
  U4 U 0.12500 0.87500 0.37500 1.00000
  I1 I 0.37448 0.12619 0.64419 1.00000
  I2 I 0.12552 0.87381 0.14419 1.00000
  I3 I 0.62552 0.62619 0.85581 1.00000
  I4 I 0.87448 0.37381 0.35581 1.00000
  I5 I 0.64419 0.37448 0.12619 1.00000
  I6 I 0.14419 0.12552 0.87381 1.00000
  I7 I 0.85581 0.62552 0.62619 1.00000
  I8 I 0.35581 0.87448 0.37381 1.00000
  I9 I 0.12619 0.64419 0.37448 1.00000
  I10 I 0.87381 0.14419 0.12552 1.00000
  I11 I 0.62619 0.85581 0.62552 1.00000
  I12 I 0.37381 0.35581 0.87448 1.00000
  I13 I 0.37619 0.12448 0.10581 1.00000
  I14 I 0.12381 0.87552 0.60581 1.00000
  I15 I 0.87619 0.37552 0.89419 1.00000
  I16 I 0.62381 0.62448 0.39419 1.00000
  I17 I 0.62448 0.39419 0.62381 1.00000
  I18 I 0.37552 0.89419 0.87619 1.00000
  I19 I 0.87552 0.60581 0.12381 1.00000
  I20 I 0.12448 0.10581 0.37619 1.00000
  I21 I 0.89419 0.87619 0.37552 1.00000
  I22 I 0.39419 0.62381 0.62448 1.00000
  I23 I 0.10581 0.37619 0.12448 1.00000
  I24 I 0.60581 0.12381 0.87552 1.00000
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