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Sr2ScU(SiO5)2

Alexandria ALEX

Alex-ID: agm011158321 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr2ScU(SiO5)2
Alex-ID
agm011158321
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.14
ų
Cell a
5.7352
Å
Cell b
5.8815
Å
Cell c
7.5635
Å
α angle
104.01
°
β angle
101.77
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ScU(SiO5)2
Sr
2.00 · 12.5%
Sc
1.00 · 6.3%
U
1.00 · 6.3%
Si
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5973
eV/atom
Corrected total energy
-138.9839
eV
Raw total energy
-131.9610
eV

Electronic Structure

Indirect band gap
0.6494
eV
Direct band gap
0.6551
eV
DOS at Fermi level
-0.1726
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D2E10_23_spg2

Decomposition

Sr2ScU(SiO5)2

Computed at

2024-08-24 23:46:09.935951

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: agm011158321).

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 agm011158321
data_agm011158321
_cell_length_a     5.73518
_cell_length_b     5.88146
_cell_length_c     7.56351
_cell_angle_alpha  104.00501
_cell_angle_beta   101.77363
_cell_angle_gamma  106.97785
_cell_volume       226.14292
_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 0.16218 0.83966 0.29478 1.00000
  Sr2 Sr 0.83782 0.16034 0.70522 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.17841 0.81141 0.73905 1.00000
  Si2 Si 0.82159 0.18859 0.26095 1.00000
  O1 O 0.58688 0.43207 0.75528 1.00000
  O2 O 0.41312 0.56793 0.24472 1.00000
  O3 O 0.89955 0.74073 0.58113 1.00000
  O4 O 0.76319 0.90313 0.11541 1.00000
  O5 O 0.10045 0.25927 0.41887 1.00000
  O6 O 0.23681 0.09687 0.88459 1.00000
  O7 O 0.81923 0.38234 0.13368 1.00000
  O8 O 0.39560 0.81470 0.62322 1.00000
  O9 O 0.18077 0.61766 0.86632 1.00000
  O10 O 0.60440 0.18530 0.37678 1.00000
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