Navigation

HEAS Data Platform · Materials Science Database

Er5Si3

Alexandria ALEX

Alex-ID: agm005534848 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Er5Si3
Alex-ID
agm005534848
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
373.75
ų
Cell a
7.4849
Å
Cell b
7.4849
Å
Cell c
8.5157
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Si3
Er
10.00 · 62.5%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.6473
eV/atom
Corrected total energy
-88.5228
eV
Raw total energy
-88.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.2509
Total magnetisation
0.0223
μB

Additional Information

Prototype ID

A3B5_8_spg140

Decomposition

Er5Si3

Computed at

2023-05-28 01:22:00.312807

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: agm005534848).

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 agm005534848
data_agm005534848
_cell_length_a     7.48492
_cell_length_b     7.48492
_cell_length_c     8.51574
_cell_angle_alpha  116.07044
_cell_angle_beta   116.07044
_cell_angle_gamma  90.00000
_cell_volume       373.75157
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.52377 0.02377 0.70985 1.00000
  Er4 Er 0.18607 0.68607 0.70985 1.00000
  Er5 Er 0.68607 0.52377 0.70985 1.00000
  Er6 Er 0.02377 0.18607 0.70985 1.00000
  Er7 Er 0.47623 0.97623 0.29015 1.00000
  Er8 Er 0.81393 0.31393 0.29015 1.00000
  Er9 Er 0.31393 0.47623 0.29015 1.00000
  Er10 Er 0.97623 0.81393 0.29015 1.00000
  Si1 Si 0.75000 0.75000 0.50000 1.00000
  Si2 Si 0.25000 0.25000 0.50000 1.00000
  Si3 Si 0.12723 0.62723 1.00000 1.00000
  Si4 Si 0.87277 0.37277 0.00000 1.00000
  Si5 Si 0.37277 0.12723 0.00000 1.00000
  Si6 Si 0.62723 0.87277 1.00000 1.00000
Get direct link