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Er2FeSi4Ni3

Alexandria ALEX

Alex-ID: agm040256394 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Er2FeSi4Ni3
Alex-ID
agm040256394
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
146.23
ų
Cell a
3.9006
Å
Cell b
3.9006
Å
Cell c
9.6112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2FeSi4Ni3
Er
2.00 · 20.0%
Fe
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.8029
eV/atom
Corrected total energy
-64.6611
eV
Raw total energy
-64.6611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.4893
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D4_64_spg21

Decomposition

Er2Fe3Si4Ni Er(SiNi)2

Computed at

2025-02-06 14:16:23

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: agm040256394).

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 agm040256394
data_agm040256394
_cell_length_a     3.90057
_cell_length_b     3.90057
_cell_length_c     9.61119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.22860
_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 0.50000 0.74788 1.00000
  Er2 Er 0.50000 0.00000 0.25212 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.12943 1.00000
  Si4 Si 0.50000 0.00000 0.87057 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.37045 1.00000
  Ni3 Ni 0.50000 0.00000 0.62955 1.00000
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