Navigation

HEAS Data Platform · Materials Science Database

Sr(ErSi3)2

Alexandria ALEX

Alex-ID: agm005597705 · Space group: Immm (#71)

Basic Information

Formula
Sr(ErSi3)2
Alex-ID
agm005597705
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.02
ų
Cell a
3.9429
Å
Cell b
7.5207
Å
Cell c
7.5207
Å
α angle
70.02
°
β angle
74.43
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ErSi3)2
Sr
1.00 · 11.1%
Er
2.00 · 22.2%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-46.6219
eV
Raw total energy
-46.6219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
3.3411
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6_96_spg71

Decomposition

Er3Si5 SrSi2 Si

Computed at

2023-07-09 13:58:11.688973

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: agm005597705).

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 agm005597705
data_agm005597705
_cell_length_a     3.94289
_cell_length_b     7.52065
_cell_length_c     7.52065
_cell_angle_alpha  70.02028
_cell_angle_beta   74.43179
_cell_angle_gamma  74.43178
_cell_volume       198.01669
_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 0.99956 0.00070 0.00070 1.00000
  Er1 Er 0.15021 0.35049 0.35049 1.00000
  Er2 Er 0.84993 0.64931 0.64931 1.00000
  Si1 Si 0.31541 0.94590 0.42555 1.00000
  Si2 Si 0.68468 0.05384 0.57442 1.00000
  Si3 Si 0.68468 0.57442 0.05384 1.00000
  Si4 Si 0.50007 0.34707 0.65274 1.00000
  Si5 Si 0.50007 0.65274 0.34707 1.00000
  Si6 Si 0.31541 0.42555 0.94590 1.00000
Get direct link