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Er2Fe4Si9

Alexandria ALEX

Alex-ID: agm005250037 · Space group: P-3m1 (#164)

Basic Information

Formula
Er2Fe4Si9
Alex-ID
agm005250037
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
214.25
ų
Cell a
3.9394
Å
Cell b
3.9394
Å
Cell c
15.9411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Fe4Si9
Er
2.00 · 13.3%
Fe
4.00 · 26.7%
Si
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
-0.3375
eV/atom
Corrected total energy
-96.8465
eV
Raw total energy
-96.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
6.2655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Er5(Fe2Si7)2 Er2Fe3Si5 FeSi2

Computed at

2023-05-07 00:05:46.871474

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: agm005250037).

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 agm005250037
data_agm005250037
_cell_length_a     3.93944
_cell_length_b     3.93944
_cell_length_c     15.94110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.24851
_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 0.66667 0.33333 0.24160 1.00000
  Er2 Er 0.33333 0.66667 0.75840 1.00000
  Fe1 Fe 0.66667 0.33333 0.58966 1.00000
  Fe2 Fe 0.33333 0.66667 0.41034 1.00000
  Fe3 Fe 0.33333 0.66667 0.10195 1.00000
  Fe4 Fe 0.66667 0.33333 0.89805 1.00000
  Si1 Si 0.66667 0.33333 0.43351 1.00000
  Si2 Si 0.33333 0.66667 0.56649 1.00000
  Si3 Si 0.33333 0.66667 0.95688 1.00000
  Si4 Si 0.66667 0.33333 0.04312 1.00000
  Si5 Si 0.00000 0.00000 0.65104 1.00000
  Si6 Si 0.00000 0.00000 0.34896 1.00000
  Si7 Si 0.00000 0.00000 0.12746 1.00000
  Si8 Si 0.00000 0.00000 0.87254 1.00000
  Si9 Si 0.00000 0.00000 0.50000 1.00000
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