Navigation

HEAS Data Platform · Materials Science Database

Er2Fe3Si5

Alexandria ALEX

Alex-ID: agm005608532 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Er2Fe3Si5
Alex-ID
agm005608532
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
292.29
ų
Cell a
5.3658
Å
Cell b
7.9454
Å
Cell c
7.9454
Å
α angle
71.63
°
β angle
70.27
°
γ angle
70.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Fe3Si5
Er
4.00 · 20.0%
Fe
6.00 · 30.0%
Si
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.6851
eV/atom
Corrected total energy
-136.9588
eV
Raw total energy
-136.9588
eV

Electronic Structure

Indirect band gap
0.0230
eV
Direct band gap
0.0338
eV
DOS at Fermi level
10.6020
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Er2Fe3Si5

Computed at

2023-06-25 09:55:22.814457

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: agm005608532).

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 agm005608532
data_agm005608532
_cell_length_a     5.36582
_cell_length_b     7.94539
_cell_length_c     7.94539
_cell_angle_alpha  71.63424
_cell_angle_beta   70.26509
_cell_angle_gamma  70.26510
_cell_volume       292.28652
_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 0.13944 0.59088 0.13024 1.00000
  Er2 Er 0.63944 0.13024 0.59088 1.00000
  Er3 Er 0.86056 0.40912 0.86976 1.00000
  Er4 Er 0.36056 0.86976 0.40912 1.00000
  Fe1 Fe 0.35435 0.55561 0.73568 1.00000
  Fe2 Fe 0.85435 0.73568 0.55561 1.00000
  Fe3 Fe 0.64565 0.44439 0.26432 1.00000
  Fe4 Fe 0.14565 0.26432 0.44439 1.00000
  Fe5 Fe 0.25000 0.00000 0.00000 1.00000
  Fe6 Fe 0.75000 0.00000 0.00000 1.00000
  Si1 Si 0.40803 0.26375 0.92019 1.00000
  Si2 Si 0.90803 0.92019 0.26375 1.00000
  Si3 Si 0.59197 0.73625 0.07981 1.00000
  Si4 Si 0.09197 0.07981 0.73625 1.00000
  Si5 Si 0.45947 0.79053 0.79053 1.00000
  Si6 Si 0.54053 0.20947 0.20947 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.04053 0.20947 0.20947 1.00000
  Si10 Si 0.95947 0.79053 0.79053 1.00000
Get direct link