Navigation

HEAS Data Platform · Materials Science Database

Sr(ErSi)4

Alexandria ALEX

Alex-ID: agm003591908 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Sr(ErSi)4
Alex-ID
agm003591908
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
496.72
ų
Cell a
5.6386
Å
Cell b
9.3858
Å
Cell c
9.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ErSi)4
Sr
2.00 · 11.1%
Er
8.00 · 44.4%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-0.5181
eV/atom
Corrected total energy
-92.5918
eV
Raw total energy
-92.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
7.3475
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_233_spg86

Decomposition

ErSi Sr

Computed at

2022-04-06 00:35:14.815288

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: agm003591908).

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 agm003591908
data_agm003591908
_cell_length_a     5.63863
_cell_length_b     9.38577
_cell_length_c     9.38577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.72205
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.37878 0.36457 0.88063 1.00000
  Er2 Er 0.87878 0.61937 0.86457 1.00000
  Er3 Er 0.37878 0.63543 0.11937 1.00000
  Er4 Er 0.12122 0.13543 0.61937 1.00000
  Er5 Er 0.62122 0.88063 0.63543 1.00000
  Er6 Er 0.12122 0.86457 0.38063 1.00000
  Er7 Er 0.87878 0.38063 0.13543 1.00000
  Er8 Er 0.62122 0.11937 0.36457 1.00000
  Si1 Si 0.61041 0.81325 0.32642 1.00000
  Si2 Si 0.61041 0.18675 0.67358 1.00000
  Si3 Si 0.11041 0.82642 0.68675 1.00000
  Si4 Si 0.88959 0.31325 0.82642 1.00000
  Si5 Si 0.88959 0.68675 0.17358 1.00000
  Si6 Si 0.38959 0.32642 0.18675 1.00000
  Si7 Si 0.38959 0.67358 0.81325 1.00000
  Si8 Si 0.11041 0.17358 0.31325 1.00000
Get direct link