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SrLuSi

Alexandria ALEX

Alex-ID: agm002242575 · Space group: Pnma (#62)

Basic Information

Formula
SrLuSi
Alex-ID
agm002242575
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
337.12
ų
Cell a
4.7391
Å
Cell b
8.2328
Å
Cell c
8.6406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLuSi
Sr
4.00 · 33.3%
Si
4.00 · 33.3%
Lu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.3808
eV/atom
Corrected total energy
-51.1043
eV
Raw total energy
-51.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9544
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

LuSi Sr

Computed at

2018-07-23 16:27:42

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: agm002242575).

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 agm002242575
data_agm002242575
_cell_length_a     4.73908
_cell_length_b     8.23285
_cell_length_c     8.64060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.12246
_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 0.51948 0.83359 1.00000
  Sr2 Sr 0.25000 0.01948 0.66641 1.00000
  Sr3 Sr 0.75000 0.98052 0.33359 1.00000
  Sr4 Sr 0.75000 0.48052 0.16641 1.00000
  Si1 Si 0.25000 0.79306 0.11604 1.00000
  Si2 Si 0.25000 0.29306 0.38396 1.00000
  Si3 Si 0.75000 0.20694 0.88396 1.00000
  Si4 Si 0.75000 0.70694 0.61604 1.00000
  Lu1 Lu 0.75000 0.36180 0.57106 1.00000
  Lu2 Lu 0.25000 0.13820 0.07106 1.00000
  Lu3 Lu 0.75000 0.86180 0.92894 1.00000
  Lu4 Lu 0.25000 0.63820 0.42894 1.00000
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