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SrUSi

Alexandria ALEX

Alex-ID: agm002242597 · Space group: Pnma (#62)

Basic Information

Formula
SrUSi
Alex-ID
agm002242597
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
318.10
ų
Cell a
4.0294
Å
Cell b
8.2834
Å
Cell c
9.5305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUSi
Sr
4.00 · 33.3%
Si
4.00 · 33.3%
U
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-74.5249
eV
Raw total energy
-74.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.4648
Total magnetisation
1.7189
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

U4Si Sr5Si3 U2Si

Computed at

2018-07-23 17:28:28

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: agm002242597).

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 agm002242597
data_agm002242597
_cell_length_a     4.02936
_cell_length_b     8.28343
_cell_length_c     9.53049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.09821
_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 0.25000 0.54647 0.84031 1.00000
  Sr2 Sr 0.25000 0.04647 0.65969 1.00000
  Sr3 Sr 0.75000 0.95353 0.34031 1.00000
  Sr4 Sr 0.75000 0.45353 0.15969 1.00000
  Si1 Si 0.25000 0.75778 0.14116 1.00000
  Si2 Si 0.25000 0.25778 0.35884 1.00000
  Si3 Si 0.75000 0.24222 0.85884 1.00000
  Si4 Si 0.75000 0.74222 0.64116 1.00000
  U1 U 0.75000 0.41993 0.54180 1.00000
  U2 U 0.25000 0.08007 0.04180 1.00000
  U3 U 0.75000 0.91993 0.95820 1.00000
  U4 U 0.25000 0.58007 0.45820 1.00000
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